CAS RN: 2320274-72-2
ST-193 (hydrochloride)
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS2320274-72-2
- Purity/Analytical Methods: >99.0%
2320274-72-2 / 1-(4-methoxyphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine;hydrochloride
Basic Information
CAS
2320274-72-2
Multi CAS
No
Molecular Formula
C24H26ClN3O
Molecular Weight
407.900000
Exact Mass
407.176440
SMILES
CC(C)C1=CC=C(C=C1)CNC2=CC3=C(C=C2)N(C=N3)C4=CC=C(C=C4)OC.Cl
InChI
InChI=1S/C24H25N3O.ClH/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;1H
InChIKey
YGSYVDRCHMVRDW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
21
Fraction Csp3
0.21
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
122.73
TPSA
39.08
LogP / Solubility
WLOGP
6.19
MLOGP
5.47
XLogP3
6.19
Consensus LogP
5.95
Log S (ESOL)
-6.41
Class (ESOL)
Insoluble
Log S (Ali)
-7.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.17
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)
-0.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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