CAS RN: 442-52-4
Clemizole
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9 package records9 with current stock4 grade groups
- Product code: starshine_CAS442-52-4
- Purity/Analytical Methods: >99.0%
442-52-4 / 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole
Basic Information
CAS
442-52-4
Multi CAS
Yes
Molecular Formula
C19H20CLN3
Molecular Weight
325.800000
Exact Mass
325.134575
InChI
InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2
InChIKey
CJXAEXPPLWQRFR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
94.8
TPSA
21.06
LogP / Solubility
WLOGP
4.33
MLOGP
3.83
XLogP3
4
Consensus LogP
4.05
Log S (ESOL)
-4.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.86
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
