CAS RN: 489416-12-8
ST-193
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5 package records0 with current stock1 grade group
- Product code: starshine_CAS489416-12-8
- Purity/Analytical Methods: >99.0%
489416-12-8 / 1-(4-methoxyphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine
Basic Information
CAS
489416-12-8
Multi CAS
Yes
Molecular Formula
C24H25N3O
Molecular Weight
371.500000
Exact Mass
371.199762
InChI
InChI=1S/C24H25N3O/c1-17(2)19-6-4-18(5-7-19)15-25-20-8-13-24-23(14-20)26-16-27(24)21-9-11-22(28-3)12-10-21/h4-14,16-17,25H,15H2,1-3H3
InChIKey
JPSZEXYTKSIPDW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
21
Fraction Csp3
0.21
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
115.48
TPSA
39.08
LogP / Solubility
WLOGP
5.77
MLOGP
5.1
XLogP3
5.7
Consensus LogP
5.52
Log S (ESOL)
-5.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.58
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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