CAS RN: 844-51-9
2,5-Diphenyl-1,4-benzoquinone
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTD1166
- Purity/Analytical Methods: >99.0%(GC)
844-51-9 / 2,5-diphenylcyclohexa-2,5-diene-1,4-dione
Basic Information
CAS
844-51-9
Multi CAS
Yes
Molecular Formula
C18H12O2
Molecular Weight
260.300000
Exact Mass
260.083730
InChI
InChI=1S/C18H12O2/c19-17-12-16(14-9-5-2-6-10-14)18(20)11-15(17)13-7-3-1-4-8-13/h1-12H
InChIKey
QYXHDJJYVDLECA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
78.85
TPSA
34.14
LogP / Solubility
WLOGP
3.31
MLOGP
2.92
XLogP3
3.3
Consensus LogP
3.18
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.96
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
Yes
Synthetic Accessibility
1.5
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- CAS RN: 54523-24-9
- Product Code: SSC-162214
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