Trans-4-ethoxyphenyl 4-butylcyclohexanecarboxylate

Introduction

CAS No. :	67589-47-3	MDL No. :	MFCD01941073
Formula :	C19H28O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JAYBMJPZPJBTQZ-UHFFFAOYSA-N
M.W :	304.42	Pubchem ID :	105459
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.63
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.39
TPSA :	35.53 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 :	Yes
Log Kp (skin permeation) :	-3.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.16
Log Po/w (XLOGP3) :	5.97
Log Po/w (WLOGP) :	4.99
Log Po/w (MLOGP) :	3.88
Log Po/w (SILICOS-IT) :	4.66
Consensus Log Po/w :	4.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.16
Solubility :	0.00209 mg/ml ; 0.00000688 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.49
Solubility :	0.000098 mg/ml ; 0.000000322 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.41
Solubility :	0.00118 mg/ml ; 0.00000386 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.36

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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