Ethyl 2-(4-methoxyphenyl)acetate

Introduction

CAS No. :	14062-18-1	MDL No. :	MFCD00040760
Formula :	C11H14O3	Boiling Point :	No data available
Linear Structure Formula :	CH3OC6H4CH2COOC2H5	InChI Key :	DOCCDOCIYYDLGJ-UHFFFAOYSA-N
M.W :	194.23	Pubchem ID :	84174
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.61
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	2.43
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.691 mg/ml ; 0.00356 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.453 mg/ml ; 0.00233 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.0749 mg/ml ; 0.000385 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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