CAS RN: 214262-98-3
1-(3-FLUOROPHENYL)CYCLOHEXANECARBOXYLIC ACID, 98
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- Product code: starshine_CAS214262-98-3
- Purity/Analytical Methods: >99.0%
214262-98-3 / 1-(3-fluorophenyl)cyclohexane-1-carboxylic acid
Basic Information
CAS
214262-98-3
Multi CAS
No
Molecular Formula
C13H15FO2
Molecular Weight
222.250000
Exact Mass
222.105608
SMILES
C1CCC(CC1)(C2=CC(=CC=C2)F)C(=O)O
InChI
InChI=1S/C13H15FO2/c14-11-6-4-5-10(9-11)13(12(15)16)7-2-1-3-8-13/h4-6,9H,1-3,7-8H2,(H,15,16)
InChIKey
RIQOIHJORXEGFT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.8
TPSA
37.3
LogP / Solubility
WLOGP
3.11
MLOGP
2.74
XLogP3
3.5
Consensus LogP
3.12
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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