4-Methoxyphenyl 4-propylcyclohexane-1-carboxylate

Introduction

CAS No. :	67589-38-2	MDL No. :	MFCD11053431
Formula :	C17H24O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YOMOGIXKVWWEHG-UHFFFAOYSA-N
M.W :	276.37	Pubchem ID :	106715
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.59
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.78
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.62
Log Po/w (XLOGP3) :	5.06
Log Po/w (WLOGP) :	4.21
Log Po/w (MLOGP) :	3.41
Log Po/w (SILICOS-IT) :	3.88
Consensus Log Po/w :	4.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.57
Solubility :	0.00749 mg/ml ; 0.0000271 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.55
Solubility :	0.000782 mg/ml ; 0.00000283 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.62
Solubility :	0.00671 mg/ml ; 0.0000243 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.14

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

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