Database / API & reference standards
API & reference standardsAprepitant-13C2,d2
Aprepitant-13C2,d2 is listed in the API and reference-standard collection under CAS 1217676-37-3. Its represented structure has formula C23H21F7N4O3 and a calculated molecular weight of 538.43 g/mol.
2D chemical structure
Chemical identity
- Catalog name
- Aprepitant-13C2,d2
- Common name
- Aprepitant-13C2,d2
- Chemical name
- Not available
- CAS
- 1217676-37-3
- SMILES
- [2H]C[C@@]([2H])(O[C@H]1OCCN([13CH2][13c]2n[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/i1D,11+1,12D,18+1
- InChIKey
- ATALOFNDEOCMKK-IPWSJXMKSA-N
- Associated API
- Aprepitant
Record ID: A807273f7606c
Computed properties
C23H21F7N4O3 Molecular formula
538.4289 g/molMolecular weight
538.1695 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. The structure contains 4 isotopically specified atoms.
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 | 538.4289 | 88.37 |
| 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 | 538.4289 | g/mol |
| Monoisotopic exact mass | 538.1695 | 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 | 4 | count |
| Potential atom stereocenters | 3 | count |
| Unspecified atom stereocenters | 0 | count |
| Spiro atoms | 0 | count |
| Bridgehead atoms | 0 | count |
| Labute approximate surface area | 207.5583 | Ų |
| Valence electrons | 200 | count |
| Radical electrons | 0 | count |
| Bertz complexity | 1,314.7192 | index |
| Balaban J | 1.7491 | 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-13C2,d2
PDE, HBEL and impurity assessment for Aprepitant-13C2,d2
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Related Altox services and technical resources
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- Read-across
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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