CAS RN: 4665-63-8
2-(2-BENZOTHIAZOLYLTHIO)ETHANOL
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS4665-63-8
- Purity/Analytical Methods: >99.0%
4665-63-8 / 2-(1,3-benzothiazol-2-ylsulfanyl)ethanol
Basic Information
CAS
4665-63-8
Multi CAS
No
Molecular Formula
C9H9NOS2
Molecular Weight
211.300000
Exact Mass
211.012556
InChI
InChI=1S/C9H9NOS2/c11-5-6-12-9-10-7-3-1-2-4-8(7)13-9/h1-4,11H,5-6H2
InChIKey
PYNOHHMFQYUSDD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
57.43
TPSA
33.12
LogP / Solubility
WLOGP
2.38
MLOGP
2.1
XLogP3
1.6
Consensus LogP
2.03
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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)
-2.32
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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