Cyclohexylacetic acid

Introduction

CAS No. :	5292-21-7	MDL No. :	MFCD00001518
Formula :	C8H14O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LJOODBDWMQKMFB-UHFFFAOYSA-N
M.W :	142.20	Pubchem ID :	21363
Synonyms :		Chemical Name :	Cyclohexylacetic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.23
TPSA :	37.3 Ų

Pharmacokinetics

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) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	1.84

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	1.38 mg/ml ; 0.0097 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.297 mg/ml ; 0.00209 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.07
Solubility :	12.1 mg/ml ; 0.0851 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

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

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