CAS RN: 68820-91-7
2-chlorodibenzothiophene
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS68820-91-7
- Purity/Analytical Methods: >99.0%
68820-91-7 / 2-chlorodibenzothiophene
Basic Information
CAS
68820-91-7
Multi CAS
No
Molecular Formula
C12H7CLS
Molecular Weight
218.700000
Exact Mass
217.995699
InChI
InChI=1S/C12H7ClS/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H
InChIKey
ZNJQWPJMTIZOHA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
13
H-bond acceptors
1
Molar refractivity
64.34
TPSA
28.2000
LogP / Solubility
WLOGP
4.71
MLOGP
4.15
XLogP3
5
Consensus LogP
4.62
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.99
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.71
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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