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Saxagliptin
361442-04-8 | DTXSID7048580

Searched by Approved Name: Found 1 result for 'Saxagliptin'.

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Wikipedia
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Intrinsic Properties

Molecular Formula: C18H25N3O2

Average Mass: 315.417 g/mol

Monoisotopic Mass: 315.194677 g/mol

Structural Identifiers

IUPAC Name: (1S,3S,5S)-2-[(2S)-2-Amino-2-(3-hydroxyadamantan-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

SMILES: N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2

InChI String: InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1

InChIKey: QGJUIPDUBHWZPV-SGTAVMJGSA-N

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID7048580 (accessed July 16, 2018), Saxagliptin

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

2.84e-01 (5)

-

6.50e-01

-

-0.783 to 0.98

-

Water Solubility

-

1.14e-03 (4)

-

8.50e-04

-

3.62e-04 to 2.51e-03

mol/L

Density

-

1.30 (2)

-

1.30

-

1.25 to 1.35

g/cm^3

Flash Point

-

280 (2)

-

280

-

274 to 286

°C

Melting Point

-

205 (4)

-

205

-

195 to 216

°C

Boiling Point

-

431 (5)

-

447

-

339 to 549

°C

Surface Tension

-

68.3 (1)

- - - -

dyn/cm

Vapor Pressure

-

4.10e-10 (4)

-

3.15e-10

-

2.51e-14 to 1.01e-09

mmHg

LogKoa: Octanol-Air

-

9.34 (1)

- - - - -

Henry's Law

-

7.15e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.64 (1)

- - - - -

Molar Refractivity

-

84.2 (1)

- - - -

cm^3

Molar Volume

-

234 (1)

- - - -

cm^3

Polarizability

-

33.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.84e-01 (5)

6.50e-01

-0.783 to 0.98

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.98

Not Available

Not Available

NICEATM

6.50e-01

Not Available

Available

ACD/Labs Consensus

7.07e-01

Not Available

Not Available

ACD/Labs

-0.136

Not Available

Not Available

OPERA

-0.783

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.14e-03 (4)

8.50e-04

3.62e-04 to 2.51e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.51e-03 mol/L

Not Available

Not Available

NICEATM

4.52e-04 mol/L

Not Available

Available

TEST

1.25e-03 mol/L

TEST Report

Not Available

OPERA

3.62e-04 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.30 (2)

1.30

1.25 to 1.35

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.35 g/cm^3

Not Available

Not Available

TEST

1.25 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

280 (2)

280

274 to 286

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

286 °C

Not Available

Not Available

TEST

274 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

205 (4)

205

195 to 216

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

195 °C

Not Available

Not Available

NICEATM

216 °C

Not Available

Available

TEST

197 °C

TEST Report

Not Available

OPERA

213 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

431 (5)

447

339 to 549

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

462 °C

Not Available

Not Available

NICEATM

356 °C

Not Available

Available

ACD/Labs

549 °C

Not Available

Not Available

TEST

447 °C

TEST Report

Not Available

OPERA

339 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

68.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

68.3 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.10e-10 (4)

3.15e-10

2.51e-14 to 1.01e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.01e-09 mmHg

Not Available

Available

ACD/Labs

2.51e-14 mmHg

Not Available

Not Available

TEST

4.49e-10 mmHg

TEST Report

Not Available

OPERA

1.81e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.34 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.34

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.15e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.15e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.64

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

84.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

84.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

234 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

234 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

33.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

33.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

867 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.52e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

624 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.59e-01 (1)

- - - -

days

Bioconcentration Factor

-

43.0 (3)

-

25.2

-

2.46 to 101

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

867 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

867 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.52e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.52e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

624 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

624 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

5.59e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.59e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

43.0 (3)

25.2

2.46 to 101

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

101

Not Available

Available

TEST

25.2

TEST Report

Not Available

OPERA

2.46

OPERA Model Report

Available

Found 9 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Saxagliptin
(1S,3S,5S)-2-[(2S)-2-Amino-2-(3-hydroxyadamantan-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
2-Azabicyclo[3.1.0]hexane-3-carbonitrile, 2-[(2S)-2-amino-2-(3-hydroxytricyclo[3.3.1.1~3,7~]dec-1-yl)acetyl]-, (1S,3S,5S)-
361442-04-8 Active CAS-RN
UNII-8I7IO46IVQ FDA Registry Number
(1S,3S,5S)-2-((2S)-Amino(3-hydroxytricyclo(3.3.1.13,7)dec-1-yl)acetyl)-2-azabicyclo(3.1.0)hexane-3-carbonitrile
BMS 477118
BMS-477118
Onglyza
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

3892nd highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

2.59e-07

2.27e-05

Ages 12-19

2.54e-07

1.67e-05

Ages 20-65

2.45e-07

1.85e-05

Ages 65+

1.99e-07

1.74e-05

BMI > 30

2.03e-07

1.15e-05

BMI < 30

2.21e-07

1.60e-05

Repro. Age Females

2.12e-07

1.55e-05

Females

2.19e-07

1.52e-05

Males

2.10e-07

1.20e-05

Total

1.79e-07

1.79e-05

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