CAS RN: 1133387-60-6
Aprepitant-d4
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251122 | 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1133387-60-6
- Purity/Analytical Methods: >99.0%
1133387-60-6 / 3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(2,3,5,6-tetradeuterio-4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
Aprepitant-d4 | (Rac)-Aprepitant-d4 | Aprepitant D4
Basic Information
CAS
1133387-60-6
Multi CAS
No
Molecular Formula
C23H21F7N4O3
Molecular Weight
538.500000
Exact Mass
538.175295
SMILES
[2H]C1=C(C(=C(C(=C1[C@H]2[C@H](OCCN2CC3=NNC(=O)N3)O[C@H](C)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)[2H])[2H])F)[2H]
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/i2D,3D,4D,5D
InChIKey
ATALOFNDEOCMKK-NSVJKUEGSA-N
Synonyms
Aprepitant-d4
(Rac)-Aprepitant-d4
Aprepitant D4
3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(2,3,5,6-tetradeuterio-4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
C23H21F7N4O3
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
17
Fraction Csp3
0.39
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
114.45
TPSA
83.24
LogP / Solubility
WLOGP
4.95
MLOGP
4.4
XLogP3
4.2
Consensus LogP
4.52
Log S (ESOL)
-6.22
Class (ESOL)
Insoluble
Log S (Ali)
-7.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.96
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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