4-(trans-4-Butylcyclohexyl)benzoic acid

Introduction

CAS No. :	83626-35-1	MDL No. :	MFCD06658178
Formula :	C17H24O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BFZJIPFMDIHKKI-UHFFFAOYSA-N
M.W :	260.37	Pubchem ID :	3104706
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.59
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.52
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.0
Log Po/w (XLOGP3) :	5.86
Log Po/w (WLOGP) :	4.85
Log Po/w (MLOGP) :	4.02
Log Po/w (SILICOS-IT) :	4.2
Consensus Log Po/w :	4.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.05
Solubility :	0.00232 mg/ml ; 0.00000892 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.42
Solubility :	0.0001 mg/ml ; 0.000000384 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.58
Solubility :	0.00683 mg/ml ; 0.0000262 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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