Methyl 2-(2,4-Dimethoxyphenyl)acetate

Introduction

CAS No. :	55954-25-1	MDL No. :	MFCD09743316
Formula :	C11H14O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IEVKGWFWALGWGF-UHFFFAOYSA-N
M.W :	210.23	Pubchem ID :	11790476
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.29
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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	1.84

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 :	1.49 mg/ml ; 0.0071 mol/l
Class :	Soluble
Log S (Ali) :	-2.2
Solubility :	1.32 mg/ml ; 0.00626 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.152 mg/ml ; 0.000723 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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