Database / API & reference standards
API & reference standardsAprepitant
Aprepitant is listed in the API and reference-standard collection under CAS 170729-80-3. Its represented structure has formula C23H21F7N4O3 and a calculated molecular weight of 534.43 g/mol.
2D chemical structure
Chemical identity
- Catalog name
- Aprepitant
- Common name
- Aprepitant
- Chemical name
- 3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
- CAS
- 170729-80-3
- SMILES
- C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
- InChI
- 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
- ATALOFNDEOCMKK-OITMNORJSA-N
- Associated API
- Aprepitant
Record ID: Aabb0766c6c8a
Computed properties
C23H21F7N4O3 Molecular formula
534.432 g/molMolecular weight
534.1502 DaMonoisotopic exact mass
83.24 ŲTopological polar surface area
4.9521 Calculated LogP (Wildman–Crippen)
114.4454 cm³/molMolar refractivity (Wildman–Crippen)
5 countHydrogen-bond acceptors
2 countHydrogen-bond donors
Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.
Molecular descriptor profile
Structural feature counts
Element composition
Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.
Radar values and percentile reference
| Descriptor | Value | Percentile |
|---|---|---|
| Molecular weight | 534.432 | 88.05 |
| Calculated LogP (Wildman–Crippen) | 4.9521 | 89.24 |
| Topological polar surface area | 83.24 | 60.19 |
| Hydrogen-bond acceptors | 5 | 65.12 |
| Hydrogen-bond donors | 2 | 64.87 |
| Rotatable bonds (strict) | 6 | 69.73 |
Complete molecular descriptors
| Property | Calculated value | Unit / type |
|---|---|---|
| Molecular formula | C23H21F7N4O3 | dimensionless |
| Molecular weight | 534.432 | g/mol |
| Monoisotopic exact mass | 534.1502 | Da |
| Topological polar surface area | 83.24 | Ų |
| Calculated LogP (Wildman–Crippen) | 4.9521 | dimensionless |
| Molar refractivity (Wildman–Crippen) | 114.4454 | cm³/mol |
| Hydrogen-bond acceptors | 5 | count |
| Hydrogen-bond donors | 2 | count |
| Rotatable bonds (strict) | 6 | count |
| Heavy atoms | 37 | count |
| Heteroatoms | 14 | count |
| Rings | 4 | count |
| Aromatic rings | 3 | count |
| Aliphatic rings | 1 | count |
| Saturated rings | 1 | count |
| Aromatic heterocycles | 1 | count |
| Aliphatic heterocycles | 1 | count |
| Saturated heterocycles | 1 | count |
| Aromatic carbocycles | 2 | count |
| Aliphatic carbocycles | 0 | count |
| Fraction of sp³ carbon atoms | 0.3913 | fraction |
| Formal charge | 0 | e |
| Disconnected components | 1 | count |
| Isotopically specified atoms | 0 | count |
| Potential atom stereocenters | 3 | count |
| Unspecified atom stereocenters | 0 | count |
| Spiro atoms | 0 | count |
| Bridgehead atoms | 0 | count |
| Labute approximate surface area | 204.7483 | Ų |
| Valence electrons | 200 | count |
| Radical electrons | 0 | count |
| Bertz complexity | 1,238.5747 | index |
| Balaban J | 1.6633 | index |
Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.
Toxicological services and resources for Aprepitant
PDE, HBEL and impurity assessment for Aprepitant
For a substance-specific assessment, request a PDE report for Aprepitant or explore HBEL derivation for Aprepitant. These services address exposure limits using toxicological evidence and the intended use of the substance.
For pharmaceutical development, explore prediction of degradation products of Aprepitant and qualification of impurities related to Aprepitant.
Related Altox services and technical resources
- PDE calculation
- PDE report
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- Permitted daily exposure
- HBEL value
- ADE value
- Prediction of degradation products and degradation pathways
- Ames prediction and ICH M7 assessment
- Genotoxic impurity assessment
- Mutagenic impurity assessment
- QSAR mutagenicity
- Non-mutagenic impurities assessment
- Qualification of impurities and degradation products
- Read-across
Other catalogue designations with the same represented structure
These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.
Identity sources and calculation method
Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.
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