CAS RN: 915385-81-8

ABC294640

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  • Product code: starshine_CAS915385-81-8
  • Purity/Analytical Methods: >99.0%
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915385-81-8 / (5S,7R)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide

Standard CAS: 915385-81-8 Multi CAS: Yes

Basic Information

CAS
915385-81-8
Multi CAS
Yes
Molecular Formula
C23H25CLN2O
Molecular Weight
380.900000
Exact Mass
380.165541
InChI
InChI=1S/C23H25ClN2O/c24-20-3-1-19(2-4-20)22-10-17-9-18(11-22)13-23(12-17,15-22)21(27)26-14-16-5-7-25-8-6-16/h1-8,17-18H,9-15H2,(H,26,27)
InChIKey
CAOTVXGYTWCKQE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
106.33
TPSA
41.99

LogP / Solubility

WLOGP
4.89
MLOGP
4.32
XLogP3
4.7
Consensus LogP
4.64
Log S (ESOL)
-5.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.67
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
9

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