5-Amino-1H-pyrazol-3(2H)-one

Introduction

CAS No. :	28491-52-3	MDL No. :	MFCD00204482
Formula :	C3H5N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	99.09	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	3.0
Molar Refractivity :	25.82
TPSA :	74.67 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) :	-7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.08
Log Po/w (XLOGP3) :	-0.74
Log Po/w (WLOGP) :	-0.71
Log Po/w (MLOGP) :	-0.85
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	-0.3

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.52
Solubility :	30.2 mg/ml ; 0.304 mol/l
Class :	Very soluble
Log S (Ali) :	-0.35
Solubility :	44.1 mg/ml ; 0.445 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.7
Solubility :	19.6 mg/ml ; 0.198 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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