CAS RN: 56316-86-0
2,5-Bis(4-biphenylyl)thiophene
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: ICTB3441
56316-86-0 / 2,5-bis(4-phenylphenyl)thiophene
Basic Information
CAS
56316-86-0
Multi CAS
No
Molecular Formula
C28H20S
Molecular Weight
388.500000
Exact Mass
388.128572
InChI
InChI=1S/C28H20S/c1-3-7-21(8-4-1)23-11-15-25(16-12-23)27-19-20-28(29-27)26-17-13-24(14-18-26)22-9-5-2-6-10-22/h1-20H
InChIKey
WBSMVAWETYTHTA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
29
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
126.06
TPSA
28.2000
LogP / Solubility
WLOGP
8.42
MLOGP
7.43
XLogP3
8.2
Consensus LogP
8.02
Log S (ESOL)
-8.03
Class (ESOL)
Insoluble
Log S (Ali)
-8.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.65
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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