CAS RN: 880800-19-1
N-Biphenyl-4-yl-N’,N’-diphenyl-benzene-1,4-diamine
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS880800-19-1
- Purity/Analytical Methods: >99.0%
880800-19-1 / 4-N,4-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine
Basic Information
CAS
880800-19-1
Multi CAS
No
Molecular Formula
C30H24N2
Molecular Weight
412.500000
Exact Mass
412.193949
InChI
InChI=1S/C30H24N2/c1-4-10-24(11-5-1)25-16-18-26(19-17-25)31-27-20-22-30(23-21-27)32(28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-23,31H
InChIKey
BMWFGSBSRCFWTA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
30
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
136.29
TPSA
15.27
LogP / Solubility
WLOGP
8.57
MLOGP
7.56
XLogP3
8.3
Consensus LogP
8.14
Log S (ESOL)
-8.09
Class (ESOL)
Insoluble
Log S (Ali)
-9.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.17
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)
0.85
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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