![CAS 345306-43-6 2,5-Dimethyl-3-phenyl-6H-cyclopenta[b]thiophene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/345306-43-6.gif)
CAS RN: 345306-43-6
2,5-Dimethyl-3-phenyl-6H-cyclopenta[b]thiophene
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS345306-43-6
- Purity/Analytical Methods: >99.0%
345306-43-6 / 2,5-dimethyl-3-phenyl-6H-cyclopenta[b]thiophene
Basic Information
CAS
345306-43-6
Multi CAS
No
Molecular Formula
C15H14S
Molecular Weight
226.300000
Exact Mass
226.081622
InChI
InChI=1S/C15H14S/c1-10-8-13-14(9-10)16-11(2)15(13)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKey
NXGVKVNLLSSVQQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
71.85
TPSA
28.2000
LogP / Solubility
WLOGP
4.68
MLOGP
4.12
XLogP3
4.4
Consensus LogP
4.4
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.14
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)
-0.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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