1-Methoxy-4-(trans-4-N-propylcyclohexyl)benzene

Introduction

CAS No. :	81936-32-5	MDL No. :	MFCD06658193
Formula :	C16H24O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MDUQZBFHDPNORI-UHFFFAOYSA-N
M.W :	232.36	Pubchem ID :	590198
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.24
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.57
Log Po/w (XLOGP3) :	5.76
Log Po/w (WLOGP) :	4.77
Log Po/w (MLOGP) :	3.98
Log Po/w (SILICOS-IT) :	4.44
Consensus Log Po/w :	4.5

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.91
Solubility :	0.00288 mg/ml ; 0.0000124 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.72
Solubility :	0.000441 mg/ml ; 0.0000019 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.93
Solubility :	0.0027 mg/ml ; 0.0000116 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.51

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

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