CAS RN: 47732-99-0
1,3,5-tri(4,4,4-acetylphenyl)benzene
Product Availability
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8 package records7 with current stock2 grade groups
- Product code: LINT913882
47732-99-0 / 1-[4-[3,5-bis(4-acetylphenyl)phenyl]phenyl]ethanone
Basic Information
CAS
47732-99-0
Multi CAS
No
Molecular Formula
C30H24O3
Molecular Weight
432.500000
Exact Mass
432.172545
InChI
InChI=1S/C30H24O3/c1-19(31)22-4-10-25(11-5-22)28-16-29(26-12-6-23(7-13-26)20(2)32)18-30(17-28)27-14-8-24(9-15-27)21(3)33/h4-18H,1-3H3
InChIKey
XSVGLMQQYMQCTR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
24
Fraction Csp3
0.1
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
132.76
TPSA
51.21
LogP / Solubility
WLOGP
7.3
MLOGP
6.45
XLogP3
5.9
Consensus LogP
6.55
Log S (ESOL)
-7.26
Class (ESOL)
Insoluble
Log S (Ali)
-8.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.25
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)
-0.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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