Ethyl 2-(3,4-dimethoxyphenyl)acetate

Introduction

CAS No. :	18066-68-7	MDL No. :	MFCD00017272
Formula :	C12H16O4	Boiling Point :	No data available
Linear Structure Formula :	(CH3O)2C6H3CH2CO2C2H5	InChI Key :	WZKCZNJTDZCNMH-UHFFFAOYSA-N
M.W :	224.25	Pubchem ID :	87441
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.1
TPSA :	44.76 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) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.58 mg/ml ; 0.00706 mol/l
Class :	Soluble
Log S (Ali) :	-2.2
Solubility :	1.4 mg/ml ; 0.00626 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0638 mg/ml ; 0.000284 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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