CAS RN: 1372540-25-4

GSK2636771

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  • Product code: starshine_CAS1372540-25-4
  • Purity/Analytical Methods: >99.0%
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1372540-25-4 / 2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid

Standard CAS: 1372540-25-4 Multi CAS: No

Basic Information

CAS
1372540-25-4
Multi CAS
No
Molecular Formula
C22H22F3N3O3
Molecular Weight
433.400000
Exact Mass
433.161326
SMILES
CC1=C(C=CC=C1C(F)(F)F)CN2C(=NC3=C(C=C(C=C32)N4CCOCC4)C(=O)O)C
InChI
InChI=1S/C22H22F3N3O3/c1-13-15(4-3-5-18(13)22(23,24)25)12-28-14(2)26-20-17(21(29)30)10-16(11-19(20)28)27-6-8-31-9-7-27/h3-5,10-11H,6-9,12H2,1-2H3,(H,29,30)
InChIKey
XTKLTGBKIDQGQL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
15
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
109.74
TPSA
67.59

LogP / Solubility

WLOGP
4.26
MLOGP
3.77
XLogP3
4
Consensus LogP
4.01
Log S (ESOL)
-5.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.49
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)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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