1117-37-9|(E)-Ethyl 3-(dimethylamino)acrylate

Introduction

CAS No. :	1117-37-9	MDL No. :	MFCD00144269
Formula :	C7H13NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MVUMJYQUKKUOHO-AATRIKPKSA-N
M.W :	143.18	Pubchem ID :	5369162
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.47
TPSA :	29.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	0.85
Log Po/w (WLOGP) :	0.62
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.0
Solubility :	14.3 mg/ml ; 0.1 mol/l
Class :	Very soluble
Log S (Ali) :	-1.05
Solubility :	12.7 mg/ml ; 0.0884 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.54
Solubility :	41.5 mg/ml ; 0.29 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P272-P280-P302+P352-P312-P333+P313-P362+P364-P501	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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