![CAS 1300028-93-6 N-[1,1′-biphenyl]-4-yl-2-Dibenzothiophenamine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1300028-93-6.gif)
CAS RN: 1300028-93-6
N-[1,1′-biphenyl]-4-yl-2-Dibenzothiophenamine
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1300028-93-6
- Purity/Analytical Methods: >99.0%
1300028-93-6 / N-(4-phenylphenyl)dibenzothiophen-2-amine
Basic Information
CAS
1300028-93-6
Multi CAS
No
Molecular Formula
C24H17NS
Molecular Weight
351.500000
Exact Mass
351.108171
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)NC3=CC4=C(C=C3)SC5=CC=CC=C54
InChI
InChI=1S/C24H17NS/c1-2-6-17(7-3-1)18-10-12-19(13-11-18)25-20-14-15-24-22(16-20)21-8-4-5-9-23(21)26-24/h1-16,25H
InChIKey
FGVQCMMXIZJNQY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
25
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
114.49
TPSA
12.03
LogP / Solubility
WLOGP
7.47
MLOGP
6.59
XLogP3
7.4
Consensus LogP
7.15
Log S (ESOL)
-7.24
Class (ESOL)
Insoluble
Log S (Ali)
-7.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.5
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.44
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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