2-Aminomalonamide

Introduction

CAS No. :	62009-47-6	MDL No. :	MFCD00015932
Formula :	C3H7N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GFQBSQXXHYLABK-UHFFFAOYSA-N
M.W :	117.11	Pubchem ID :	96457
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	25.06
TPSA :	112.2 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.08
Log Po/w (XLOGP3) :	-2.62
Log Po/w (WLOGP) :	-2.72
Log Po/w (MLOGP) :	-2.64
Log Po/w (SILICOS-IT) :	-2.19
Consensus Log Po/w :	-2.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.22
Solubility :	1930.0 mg/ml ; 16.5 mol/l
Class :	Highly soluble
Log S (Ali) :	0.81
Solubility :	758.0 mg/ml ; 6.48 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.3
Solubility :	2360.0 mg/ml ; 20.1 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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