CAS RN: 27231-36-3
2-Mercapto-5-methylbenzimidazole
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTM1357
27231-36-3 / 5-methyl-1,3-dihydrobenzimidazole-2-thione
Basic Information
CAS
27231-36-3
Multi CAS
Yes
Molecular Formula
C8H8N2S
Molecular Weight
164.230000
Exact Mass
164.040819
InChI
InChI=1S/C8H8N2S/c1-5-2-3-6-7(4-5)10-8(11)9-6/h2-4H,1H3,(H2,9,10,11)
InChIKey
CWIYBOJLSWJGKV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
1
H-bond donors
2
Molar refractivity
48.22
TPSA
31.58
LogP / Solubility
WLOGP
2.53
MLOGP
2.23
XLogP3
2
Consensus LogP
2.25
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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