Trans-4-ethoxyphenyl 4-propylcyclohexanecarboxylate

Introduction

CAS No. :	67589-39-3	MDL No. :	MFCD11053417
Formula :	C18H26O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DCCOHKNJQHHEHV-UHFFFAOYSA-N
M.W :	290.40	Pubchem ID :	106716
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.61
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.58
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) :	-4.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.95
Log Po/w (XLOGP3) :	5.43
Log Po/w (WLOGP) :	4.6
Log Po/w (MLOGP) :	3.64
Log Po/w (SILICOS-IT) :	4.27
Consensus Log Po/w :	4.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.81
Solubility :	0.00449 mg/ml ; 0.0000155 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.93
Solubility :	0.00034 mg/ml ; 0.00000117 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.01
Solubility :	0.00281 mg/ml ; 0.00000966 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.25

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

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