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CAS 1163-36-6 Clemizole Hydrochloride molecular structure lightbox
CAS RN: 1163-36-6

Clemizole Hydrochloride

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  • Product code: ICTC3468
  • Purity/Analytical Methods: >98.0%(HPLC)
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1163-36-6 / 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;hydrochloride

Clemizole hydrochloride | Clemizole HCl | Allercur

Standard CAS: 1163-36-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1163-36-6
Multi CAS
Yes
Molecular Formula
C19H21Cl2N3
Molecular Weight
362.300000
Exact Mass
361.111253
SMILES
C1CCN(C1)CC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)Cl.Cl
InChI
InChI=1S/C19H20ClN3.ClH/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;1H
InChIKey
DNFMJYXRIMLMBZ-UHFFFAOYSA-N
Synonyms
Clemizole hydrochloride Clemizole HCl Allercur Reactrol Allercure hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
102.05
TPSA
21.06

LogP / Solubility

WLOGP
4.76
MLOGP
4.2
XLogP3
4.76
Consensus LogP
4.57
Log S (ESOL)
-5.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.44
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)
-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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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