CAS RN: 934162-61-5

A-966492

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  • Product code: starshine_CAS934162-61-5
  • Purity/Analytical Methods: >99.0%
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934162-61-5 / 2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-1H-benzimidazole-4-carboxamide

Standard CAS: 934162-61-5 Multi CAS: Yes

Basic Information

CAS
934162-61-5
Multi CAS
Yes
Molecular Formula
C18FH17N4O
Molecular Weight
324.400000
Exact Mass
324.138639
InChI
InChI=1S/C18H17FN4O/c19-13-9-10(14-5-2-8-21-14)6-7-11(13)18-22-15-4-1-3-12(17(20)24)16(15)23-18/h1,3-4,6-7,9,14,21H,2,5,8H2,(H2,20,24)(H,22,23)/t14-/m0/s1
InChIKey
AHIVQGOUBLVTCB-AWEZNQCLSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
89.98
TPSA
83.8

LogP / Solubility

WLOGP
2.89
MLOGP
2.56
XLogP3
2
Consensus LogP
2.48
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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