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CAS 172822-29-6 ent-Aprepitant molecular structure lightbox
CAS RN: 172822-29-6

ent-Aprepitant

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251023 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS172822-29-6
  • Purity/Analytical Methods: >99.0%
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172822-29-6 / 3-[[(2S,3R)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

Standard CAS: 172822-29-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
172822-29-6
Multi CAS
No
Molecular Formula
C23H21F7N4O3
Molecular Weight
534.400000
Exact Mass
534.150188
SMILES
C[C@@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@H]2[C@H](N(CCO2)CC3=NNC(=O)N3)C4=CC=C(C=C4)F
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-/m0/s1
InChIKey
ATALOFNDEOCMKK-KNMUDHKVSA-N

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, and P501

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