CAS RN: 116412-87-4
3,4-Dimethoxy-4′-methylbenzophenone
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS116412-87-4
- Purity/Analytical Methods: >99.0%
116412-87-4 / (3,4-dimethoxyphenyl)-(4-methylphenyl)methanone
(3,4-Dimethoxyphenyl)(p-tolyl)methanone | 3,4-dimethoxy-4'-methylbenzophenone | MFCD00510329
Basic Information
CAS
116412-87-4
Multi CAS
No
Molecular Formula
C16H16O3
Molecular Weight
256.300000
Exact Mass
256.109944
SMILES
CC1=CC=C(C=C1)C(=O)C2=CC(=C(C=C2)OC)OC
InChI
InChI=1S/C16H16O3/c1-11-4-6-12(7-5-11)16(17)13-8-9-14(18-2)15(10-13)19-3/h4-10H,1-3H3
InChIKey
ROQKNXVHJMSOSU-UHFFFAOYSA-N
Synonyms
(3,4-Dimethoxyphenyl)(p-tolyl)methanone
3,4-dimethoxy-4'-methylbenzophenone
MFCD00510329
3,4-Dimethoxy-4/'-methylbenzophenone
(3,4-dimethoxyphenyl)(4-methylphenyl)methanone
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
74.16
TPSA
35.53
LogP / Solubility
WLOGP
3.24
MLOGP
2.86
XLogP3
3.8
Consensus LogP
3.3
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
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)
-1.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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