CAS RN: 3363-97-1
1,4-Bisbenzil
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTB1480
- Purity/Analytical Methods: >97.0%(GC)
3363-97-1 / 1-[4-(2-oxo-2-phenylacetyl)phenyl]-2-phenylethane-1,2-dione
Basic Information
CAS
3363-97-1
Multi CAS
No
Molecular Formula
C22H14O4
Molecular Weight
342.300000
Exact Mass
342.089209
InChI
InChI=1S/C22H14O4/c23-19(15-7-3-1-4-8-15)21(25)17-11-13-18(14-12-17)22(26)20(24)16-9-5-2-6-10-16/h1-14H
InChIKey
FUEGWHHUYNHBNI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
18
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
96.65
TPSA
68.28
LogP / Solubility
WLOGP
3.82
MLOGP
3.38
XLogP3
4.4
Consensus LogP
3.87
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.77
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
