(Z)-4-Amino-4-oxobut-2-enoic acid

Introduction

CAS No. :	557-24-4	MDL No. :	MFCD00082354
Formula :	C4H5NO3	Boiling Point :	-
Linear Structure Formula :	NH2COC2H2COOH	InChI Key :	FSQQTNAZHBEJLS-UPHRSURJSA-N
M.W :	115.09	Pubchem ID :	5280451
Synonyms :	Maleamic acid

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	25.55
TPSA :	80.39 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) :	-7.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.28
Log Po/w (XLOGP3) :	-0.99
Log Po/w (WLOGP) :	-0.89
Log Po/w (MLOGP) :	-1.04
Log Po/w (SILICOS-IT) :	-1.04
Consensus Log Po/w :	-0.74

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.2
Solubility :	183.0 mg/ml ; 1.59 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.21
Solubility :	70.6 mg/ml ; 0.614 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.12
Solubility :	1520.0 mg/ml ; 13.2 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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