CAS RN: 5429-62-9
Ethyl=(1H-benzimidazol-2-ylthio)acetate
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS5429-62-9
- Purity/Analytical Methods: >99.0%
5429-62-9 / ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate
Basic Information
CAS
5429-62-9
Multi CAS
No
Molecular Formula
C11H12N2O2S
Molecular Weight
236.290000
Exact Mass
236.061949
InChI
InChI=1S/C11H12N2O2S/c1-2-15-10(14)7-16-11-12-8-5-3-4-6-9(8)13-11/h3-6H,2,7H2,1H3,(H,12,13)
InChIKey
TZMSMSYMMHOSOE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
63.45
TPSA
54.98
LogP / Solubility
WLOGP
2.22
MLOGP
1.96
XLogP3
2.4
Consensus LogP
2.19
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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