4-(trans-4-Pentylcyclohexyl)benzoic acid

Introduction

CAS No. :	65355-30-8	MDL No. :	MFCD06208360
Formula :	C18H26O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YXKKMVGGPRVHIL-UHFFFAOYSA-N
M.W :	274.40	Pubchem ID :	3104716
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.61
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	84.32
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) :	-3.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.49
Log Po/w (XLOGP3) :	6.4
Log Po/w (WLOGP) :	5.24
Log Po/w (MLOGP) :	4.26
Log Po/w (SILICOS-IT) :	4.58
Consensus Log Po/w :	4.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.4
Solubility :	0.00109 mg/ml ; 0.00000399 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.98
Solubility :	0.000029 mg/ml ; 0.000000106 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.98
Solubility :	0.00286 mg/ml ; 0.0000104 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

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

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