2-(Dimethylamino)ethyl acrylate

Introduction

CAS No. :	2439-35-2	MDL No. :	MFCD00038233
Formula :	C7H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DPBJAVGHACCNRL-UHFFFAOYSA-N
M.W :	143.18	Pubchem ID :	17111
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.47
TPSA :	29.54 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	0.28
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	0.36
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.72
Solubility :	27.3 mg/ml ; 0.191 mol/l
Class :	Very soluble
Log S (Ali) :	-0.7
Solubility :	28.5 mg/ml ; 0.199 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.91
Solubility :	17.6 mg/ml ; 0.123 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P210-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P370+P378	UN#:	3302
Hazard Statements:	H226-H302-H311-H314-H317-H330-H400	Packing Group:	Ⅱ
GHS Pictogram:

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