2-Methoxyethyl acrylate

Introduction

CAS No. :	3121-61-7	MDL No. :	MFCD00048149
Formula :	C6H10O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	130.14	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.85
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	0.56
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.67
Solubility :	27.8 mg/ml ; 0.214 mol/l
Class :	Very soluble
Log S (Ali) :	-0.88
Solubility :	17.2 mg/ml ; 0.132 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.92
Solubility :	15.8 mg/ml ; 0.122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P201-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P308+P313-P403+P233	UN#:	2924
Hazard Statements:	H225-H302-H311+H331-H314-H317-H360-H373-H412	Packing Group:	Ⅲ
GHS Pictogram:

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