81930-17-8 4-Cyanophenyl 4-(trans-4-propylcyclohexyl)benzoate

Introduction

CAS No. :	81930-17-8	MDL No. :	MFCD09750943
Formula :	C23H25NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OOACYHPBBJELLX-UHFFFAOYSA-N
M.W :	347.45	Pubchem ID :	3019029
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.39
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	103.87
TPSA :	50.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.13
Log Po/w (XLOGP3) :	6.92
Log Po/w (WLOGP) :	5.85
Log Po/w (MLOGP) :	4.43
Log Po/w (SILICOS-IT) :	5.52
Consensus Log Po/w :	5.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.3
Solubility :	0.000174 mg/ml ; 0.000000502 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.78
Solubility :	0.00000571 mg/ml ; 0.0000000164 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.05
Solubility :	0.0000307 mg/ml ; 0.0000000883 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.5

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

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