3-Amino-1H-pyrazol-5(4H)-one

Introduction

CAS No. :	6126-22-3	MDL No. :	MFCD00233932
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 :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	31.06
TPSA :	67.48 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) :	-7.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.28
Log Po/w (XLOGP3) :	-1.37
Log Po/w (WLOGP) :	-1.98
Log Po/w (MLOGP) :	-0.98
Log Po/w (SILICOS-IT) :	0.31
Consensus Log Po/w :	-0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.41
Solubility :	254.0 mg/ml ; 2.56 mol/l
Class :	Highly soluble
Log S (Ali) :	0.45
Solubility :	281.0 mg/ml ; 2.84 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.24
Solubility :	56.5 mg/ml ; 0.57 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

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

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