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CAS 728035-45-8 2-(6-METHYL-1H-BENZOIMIDAZOL-2-YLSULFANYL)-PROPIONIC ACID molecular structure lightbox
CAS RN: 728035-45-8

2-(6-METHYL-1H-BENZOIMIDAZOL-2-YLSULFANYL)-PROPIONIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260606 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS728035-45-8
  • Purity/Analytical Methods: >99.0%
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728035-45-8 / 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid

Standard CAS: 728035-45-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
728035-45-8
Multi CAS
No
Molecular Formula
C11H12N2O2S
Molecular Weight
236.290000
Exact Mass
236.061949
InChI
InChI=1S/C11H12N2O2S/c1-6-3-4-8-9(5-6)13-11(12-8)16-7(2)10(14)15/h3-5,7H,1-2H3,(H,12,13)(H,14,15)
InChIKey
QKMVZTPHRLGLGU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
63.79
TPSA
65.98

LogP / Solubility

WLOGP
2.44
MLOGP
2.15
XLogP3
2.7
Consensus LogP
2.43
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
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)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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