CAS RN: 22583-75-1
BENZOPHENONE-D10
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS22583-75-1
- Purity/Analytical Methods: >99.0%
22583-75-1 / bis(2,3,4,5,6-pentadeuteriophenyl)methanone
Basic Information
CAS
22583-75-1
Multi CAS
No
Molecular Formula
C13H10O
Molecular Weight
192.280000
Exact Mass
192.135932
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)C2=C(C(=C(C(=C2[2H])[2H])[2H])[2H])[2H])[2H])[2H]
InChI
InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D
InChIKey
RWCCWEUUXYIKHB-LHNTUAQVSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
56.32
TPSA
17.07
LogP / Solubility
WLOGP
2.92
MLOGP
2.57
XLogP3
3.4
Consensus LogP
2.96
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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