CAS RN: 3507-42-4
Benzothiazole, 6-chloro-2-(methylthio)- (6CI,7CI,8CI,9CI)
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS3507-42-4
- Purity/Analytical Methods: >99.0%
3507-42-4 / 6-chloro-2-methylsulfanyl-1,3-benzothiazole
Basic Information
CAS
3507-42-4
Multi CAS
No
Molecular Formula
C8H6CLNS2
Molecular Weight
215.700000
Exact Mass
214.963019
InChI
InChI=1S/C8H6ClNS2/c1-11-8-10-6-3-2-5(9)4-7(6)12-8/h2-4H,1H3
InChIKey
AQWCMNMOJABEAY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
56.41
TPSA
12.89
LogP / Solubility
WLOGP
3.67
MLOGP
3.23
XLogP3
3.7
Consensus LogP
3.53
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.23
Class (SILICOS-IT)
Slightly 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)
-1.43
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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