![CAS 926200-09-1 [1,1′-Biphenyl]-2-carboxylic acid, 4′-(1,1-dimethylethyl)-5-fluoro- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/926200-09-1.gif)
CAS RN: 926200-09-1
[1,1′-Biphenyl]-2-carboxylic acid, 4′-(1,1-dimethylethyl)-5-fluoro-
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- Product code: starshine_CAS926200-09-1
- Purity/Analytical Methods: >99.0%
926200-09-1 / 2-(4-tert-butylphenyl)-4-fluorobenzoic acid
Basic Information
CAS
926200-09-1
Multi CAS
No
Molecular Formula
C17FH17O2
Molecular Weight
272.310000
Exact Mass
272.121258
InChI
InChI=1S/C17H17FO2/c1-17(2,3)12-6-4-11(5-7-12)15-10-13(18)8-9-14(15)16(19)20/h4-10H,1-3H3,(H,19,20)
InChIKey
SBOLSXIZKYZXKN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
77.5
TPSA
37.3
LogP / Solubility
WLOGP
4.49
MLOGP
3.96
XLogP3
4.8
Consensus LogP
4.42
Log S (ESOL)
-4.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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