2-Acetamidoacrylic acid

Introduction

CAS No. :	5429-56-1	MDL No. :	MFCD00004257
Formula :	C5H7NO3	Boiling Point :	No data available
Linear Structure Formula :	CH2C(NHCOCH3)COOH	InChI Key :	UFDFFEMHDKXMBG-UHFFFAOYSA-N
M.W :	129.11	Pubchem ID :	79482
Synonyms :		Chemical Name :	2-Acetamidoacrylic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	30.45
TPSA :	66.4 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) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.87
Log Po/w (XLOGP3) :	-0.23
Log Po/w (WLOGP) :	-0.28
Log Po/w (MLOGP) :	-0.63
Log Po/w (SILICOS-IT) :	-0.63
Consensus Log Po/w :	-0.18

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.3
Solubility :	65.1 mg/ml ; 0.504 mol/l
Class :	Very soluble
Log S (Ali) :	-0.71
Solubility :	25.4 mg/ml ; 0.196 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.05
Solubility :	115.0 mg/ml ; 0.893 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Warning	Class:
Precautionary Statements:	P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312	UN#:
Hazard Statements:	H302+H312+H332-H315-H319	Packing Group:
GHS Pictogram:

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