4-Cyanophenyl 4-(trans-4-pentylcyclohexyl)benzoate

Introduction

CAS No. :	72928-55-3	MDL No. :	MFCD09750946
Formula :	C25H29NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IPGHZWGLMSBNAV-UHFFFAOYSA-N
M.W :	375.50	Pubchem ID :	175308
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.44
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	113.48
TPSA :	50.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-2.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.56
Log Po/w (XLOGP3) :	8.0
Log Po/w (WLOGP) :	6.63
Log Po/w (MLOGP) :	4.85
Log Po/w (SILICOS-IT) :	6.31
Consensus Log Po/w :	6.07

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.0
Solubility :	0.0000378 mg/ml ; 0.000000101 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.9
Solubility :	0.000000468 mg/ml ; 0.0000000012 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.84
Solubility :	0.00000539 mg/ml ; 0.0000000144 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.72

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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