CAS RN: 53040-92-9
4-METHOXY-4′-METHYLBIPHENYL
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS53040-92-9
- Purity/Analytical Methods: >99.0%
53040-92-9 / 1-methoxy-4-(4-methylphenyl)benzene
Basic Information
CAS
53040-92-9
Multi CAS
No
Molecular Formula
C14H14O
Molecular Weight
198.260000
Exact Mass
198.104465
InChI
InChI=1S/C14H14O/c1-11-3-5-12(6-4-11)13-7-9-14(15-2)10-8-13/h3-10H,1-2H3
InChIKey
ASKBXZKXIBPNRA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
63.17
TPSA
9.23
LogP / Solubility
WLOGP
3.67
MLOGP
3.23
XLogP3
4.3
Consensus LogP
3.73
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly 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)
-1.32
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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