1-(2-Fluorophenyl)cyclohexanecarboxylic acid

Introduction

CAS No. :	106795-66-8	MDL No. :	MFCD00800623
Formula :	C13H15FO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ODLLDVJLQPBPPC-UHFFFAOYSA-N
M.W :	222.26	Pubchem ID :	2733240
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.75
TPSA :	37.3 Ų

Pharmacokinetics

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) :	-5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	3.45
Log Po/w (WLOGP) :	3.53
Log Po/w (MLOGP) :	3.14
Log Po/w (SILICOS-IT) :	3.39
Consensus Log Po/w :	3.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.0645 mg/ml ; 0.00029 mol/l
Class :	Soluble
Log S (Ali) :	-3.91
Solubility :	0.0271 mg/ml ; 0.000122 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.71
Solubility :	0.043 mg/ml ; 0.000194 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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