2-Nitropyridin-3-amine

Introduction

CAS No. :	13269-19-7	MDL No. :	MFCD00044102
Formula :	C5H5N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GZBKVUGZEAJYHH-UHFFFAOYSA-N
M.W :	139.11	Pubchem ID :	83281
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.46
TPSA :	84.73 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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.66
Log Po/w (XLOGP3) :	0.88
Log Po/w (WLOGP) :	0.58
Log Po/w (MLOGP) :	-0.53
Log Po/w (SILICOS-IT) :	-1.44
Consensus Log Po/w :	0.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	3.22 mg/ml ; 0.0232 mol/l
Class :	Very soluble
Log S (Ali) :	-2.24
Solubility :	0.794 mg/ml ; 0.00571 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.02
Solubility :	13.3 mg/ml ; 0.0957 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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

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