65355-29-5 4-(trans-4-n-Propylcyclohexyl)benzoic acid

Introduction

CAS No. :	65355-29-5	MDL No. :	MFCD06658177
Formula :	C16H22O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VACLULPMEXHBMD-UHFFFAOYSA-N
M.W :	246.34	Pubchem ID :	4552940
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.71
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) :	-4.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	5.32
Log Po/w (WLOGP) :	4.46
Log Po/w (MLOGP) :	3.77
Log Po/w (SILICOS-IT) :	3.82
Consensus Log Po/w :	4.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.7
Solubility :	0.0049 mg/ml ; 0.0000199 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.86
Solubility :	0.000344 mg/ml ; 0.0000014 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.18
Solubility :	0.0163 mg/ml ; 0.0000662 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.53

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

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