CAS RN: 516480-79-8
CHK2 INHIBITOR II
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8 package records8 with current stock3 grade groups
- Product code: starshine_CAS516480-79-8
- Purity/Analytical Methods: >99.0%
516480-79-8 / 2-[4-(4-chlorophenoxy)phenyl]-3H-benzimidazole-5-carboxamide
Basic Information
CAS
516480-79-8
Multi CAS
Yes
Molecular Formula
C20H14CLN3O2
Molecular Weight
363.800000
Exact Mass
363.077454
InChI
InChI=1S/C20H14ClN3O2/c21-14-4-8-16(9-5-14)26-15-6-1-12(2-7-15)20-23-17-10-3-13(19(22)25)11-18(17)24-20/h1-11H,(H2,22,25)(H,23,24)
InChIKey
UXGJAOIJSROTTN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
21
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
101.57
TPSA
81
LogP / Solubility
WLOGP
4.77
MLOGP
4.22
XLogP3
4.3
Consensus LogP
4.43
Log S (ESOL)
-5.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.47
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-1.55
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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