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CAS 275793-98-1 (4-((4-Butylphenyl)(4′-((4-butylphenyl)(phenyl)amino)-[1,1′-biphenyl]-4-yl)amino)phenyl)methanol molecular structure lightbox
CAS RN: 275793-98-1

(4-((4-Butylphenyl)(4′-((4-butylphenyl)(phenyl)amino)-[1,1′-biphenyl]-4-yl)amino)phenyl)methanol

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  • Product code: starshine_CAS275793-98-1
  • Purity/Analytical Methods: >99.0%
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275793-98-1 / [4-(4-butyl-N-[4-[4-(N-(4-butylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methanol

Standard CAS: 275793-98-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
275793-98-1
Multi CAS
No
Molecular Formula
C45H46N2O
Molecular Weight
630.900000
Exact Mass
630.361014
InChI
InChI=1S/C45H46N2O/c1-3-5-10-35-14-24-41(25-15-35)46(40-12-8-7-9-13-40)44-30-20-38(21-31-44)39-22-32-45(33-23-39)47(43-28-18-37(34-48)19-29-43)42-26-16-36(17-27-42)11-6-4-2/h7-9,12-33,48H,3-6,10-11,34H2,1-2H3
InChIKey
WUDZFGINAUFAIN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
36
Fraction Csp3
0.2
Rotatable bonds
14
H-bond acceptors
3
H-bond donors
1
Molar refractivity
204.39
TPSA
26.71

LogP / Solubility

WLOGP
12.47
MLOGP
11.03
XLogP3
12.9
Consensus LogP
12.13
Log S (ESOL)
-11.24
Class (ESOL)
Insoluble
Log S (Ali)
-13.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.79
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.29

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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