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Aprepitant
170729-80-3 | DTXSID3049047

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

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Intrinsic Properties

Molecular Formula: C23H21F7N4O3

Average Mass: 534.435 g/mol

Monoisotopic Mass: 534.150188 g/mol

Structural Identifiers

IUPAC Name: 5-{[(2R,3S)-2-{(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-1,2-dihydro-3H-1,2,4-triazol-3-one

SMILES: [H][C@](C)(O[C@@]1([H])OCCN(CC2=NC(=O)NN2)[C@@]1([H])C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F

InChI String: InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1

InChIKey: RRFQFDMDZFLXRY-GTQYJQEFSA-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/DTXSID3049047 (accessed July 16, 2018), Aprepitant

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

-

2.16e-01 (1)

- - - - -

Water Solubility

-

3.22e-07 (1)

- - - -

mol/L

Melting Point

-

187 (1)

- - - -

°C

Boiling Point

-

346 (1)

- - - -

°C

Vapor Pressure

-

2.64e-09 (1)

- - - -

mmHg

LogKoa: Octanol-Air

-

9.43 (1)

- - - - -

Henry's Law

-

1.40e-11 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.16e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.16e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.22e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.22e-07 mol/L

OPERA Model Report

Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

187 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

187 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

346 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

346 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.64e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.64e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.43 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.43

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.40e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.40e-11 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

3940 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.48e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.54 (1)

- - - -

days

Bioconcentration Factor

-

10.3 (1)

- - - - -

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

3940 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3940 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.48e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.48e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.36 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.54 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

10.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.3

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Aprepitant
5-{[(2R,3S)-2-{(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-1,2-dihydro-3H-1,2,4-triazol-3-one
3H-1,2,4-Triazol-3-one, 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-
170729-80-3 Active CAS-RN
3H-1,2,4-Triazol-3-one, 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-
UNII-1NF15YR6UY FDA Registry Number
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

1654th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

5.32e-07

4.90e-05

Ages 12-19

4.08e-07

2.31e-05

Ages 20-65

3.61e-07

2.57e-05

Ages 65+

3.44e-07

2.76e-05

BMI > 30

3.32e-07

2.05e-05

BMI < 30

3.63e-07

2.50e-05

Repro. Age Females

3.36e-07

2.13e-05

Females

3.20e-07

3.15e-05

Males

3.22e-07

2.44e-05

Total

3.49e-07

2.08e-05

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Executive Summary

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