CAS RN: 59662-49-6
4′-N-OCTYLBIPHENYL-4-CARBOXYLIC ACID
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- Product code: starshine_CAS59662-49-6
- Purity/Analytical Methods: >99.0%
59662-49-6 / 4-(4-octylphenyl)benzoic acid
Basic Information
CAS
59662-49-6
Multi CAS
No
Molecular Formula
C21H26O2
Molecular Weight
310.400000
Exact Mass
310.193280
InChI
InChI=1S/C21H26O2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)19-13-15-20(16-14-19)21(22)23/h9-16H,2-8H2,1H3,(H,22,23)
InChIKey
HXBKPYIEQLLNBK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
9
H-bond acceptors
1
H-bond donors
1
Molar refractivity
95.92
TPSA
37.3
LogP / Solubility
WLOGP
5.95
MLOGP
5.25
XLogP3
7.8
Consensus LogP
6.33
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.7
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
