5-(Pyridin-3-yl)-1H-pyrazol-3-amine

Introduction

CAS No. :	149246-87-7	MDL No. :	MFCD11107433
Formula :	C8H8N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	USKHSGIEOVXVFW-UHFFFAOYSA-N
M.W :	160.18	Pubchem ID :	7446899
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.22
TPSA :	67.59 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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.61
Log Po/w (XLOGP3) :	0.46
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	0.09
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	0.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	2.95 mg/ml ; 0.0184 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	5.71 mg/ml ; 0.0357 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.157 mg/ml ; 0.000979 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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