N,N-Dimethylacrylamide

Introduction

CAS No. :	2680-03-7	MDL No. :	MFCD00008626
Formula :	C5H9NO	Boiling Point :	-
Linear Structure Formula :	(CH3)2NC(O)CHCH2	InChI Key :	YLGYACDQVQQZSW-UHFFFAOYSA-N
M.W :	99.13	Pubchem ID :	17587
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.77
TPSA :	20.31 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	0.31
Log Po/w (WLOGP) :	0.26
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	-0.1
Consensus Log Po/w :	0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.52
Solubility :	30.1 mg/ml ; 0.303 mol/l
Class :	Very soluble
Log S (Ali) :	-0.3
Solubility :	49.8 mg/ml ; 0.502 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.3
Solubility :	49.1 mg/ml ; 0.495 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.04

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P210-P264-P270-P280-P301+P310+P330-P302+P352+P312-P305+P351+P338+P310-P332+P313-P370+P378-P403+P235-P405-P501	UN#:	2810
Hazard Statements:	H227-H301+H311-H316-H318	Packing Group:	Ⅲ
GHS Pictogram:

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