![CAS 374933-76-3 (6-BroMobenzo[b]thiophen-2-yl)Methanol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/374933-76-3.gif)
CAS RN: 374933-76-3
(6-BroMobenzo[b]thiophen-2-yl)Methanol
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS374933-76-3
- Purity/Analytical Methods: >99.0%
374933-76-3 / (6-bromo-1-benzothiophen-2-yl)methanol
Basic Information
CAS
374933-76-3
Multi CAS
No
Molecular Formula
C9H7BROS
Molecular Weight
243.120000
Exact Mass
241.940100
InChI
InChI=1S/C9H7BrOS/c10-7-2-1-6-3-8(5-11)12-9(6)4-7/h1-4,11H,5H2
InChIKey
YGEBIGMLMWYGHE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.45
TPSA
20.23
LogP / Solubility
WLOGP
3.16
MLOGP
2.78
XLogP3
2.8
Consensus LogP
2.91
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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)
-1.96
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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