CAS RN: 4344-85-8
2-Mercaptomethyl benzimidazole
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: starshine_CAS4344-85-8
- Purity/Analytical Methods: >99.0%
4344-85-8 / 1H-benzimidazol-2-ylmethanethiol
Basic Information
CAS
4344-85-8
Multi CAS
Yes
Molecular Formula
C8H8N2S
Molecular Weight
164.230000
Exact Mass
164.040819
InChI
InChI=1S/C8H8N2S/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)
InChIKey
XGIDEUICZZXBFQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.78
TPSA
28.68
LogP / Solubility
WLOGP
1.99
MLOGP
1.75
XLogP3
1.9
Consensus LogP
1.88
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
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)
-2.31
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
Customers Also Viewed
-
-
-
-
-
-
2,4(1H,3H)-Pyrimidinedione, 1-β-D-lyxofuranosyl-
- CAS RN: 4348-61-2
- Product Code: SSC-151678
