CAS RN: 145231-35-2
Clobenpropit Dihydrobromide
Product Availability
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5 package records5 with current stock1 grade group
- Product code: ICTC3446
- Purity/Analytical Methods: >97.0%(HPLC)
145231-35-2 / 3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;dihydrobromide
Basic Information
CAS
145231-35-2
Multi CAS
No
Molecular Formula
C14H19Br2ClN4S
Molecular Weight
470.700000
Exact Mass
469.936520
SMILES
C1=CC(=CC=C1CN=C(N)SCCCC2=CN=CN2)Cl.Br.Br
InChI
InChI=1S/C14H17ClN4S.2BrH/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13;;/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19);2*1H
InChIKey
JIJQPEZAVLJZBO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
106.79
TPSA
67.06
LogP / Solubility
WLOGP
4.4
MLOGP
3.9
XLogP3
4.4
Consensus LogP
4.23
Log S (ESOL)
-5.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.09
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)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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