1H-Pyrazol-3-amine

Introduction

CAS No. :	1820-80-0	MDL No. :	MFCD00005236
Formula :	C3H5N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JVVRJMXHNUAPHW-UHFFFAOYSA-N
M.W :	83.09	Pubchem ID :	74561
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	22.99
TPSA :	54.7 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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.2
Log Po/w (XLOGP3) :	-0.13
Log Po/w (WLOGP) :	0.0
Log Po/w (MLOGP) :	-0.72
Log Po/w (SILICOS-IT) :	0.56
Consensus Log Po/w :	-0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.89
Solubility :	10.7 mg/ml ; 0.129 mol/l
Class :	Very soluble
Log S (Ali) :	-0.56
Solubility :	22.6 mg/ml ; 0.272 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.76
Solubility :	14.3 mg/ml ; 0.173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.17

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3263
Hazard Statements:	H302-H314-H317	Packing Group:	Ⅱ
GHS Pictogram:

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