3073-30-1 3,5-Dinitropyridin-2-amine

Introduction

CAS No. :	3073-30-1	MDL No. :	MFCD00160298
Formula :	C5H4N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QNZDCKBBTJYQDT-UHFFFAOYSA-N
M.W :	184.11	Pubchem ID :	504340
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.29
TPSA :	130.55 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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.09
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	-1.87
Log Po/w (SILICOS-IT) :	-3.47
Consensus Log Po/w :	-0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	4.23 mg/ml ; 0.023 mol/l
Class :	Very soluble
Log S (Ali) :	-3.03
Solubility :	0.172 mg/ml ; 0.000934 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.43
Solubility :	68.6 mg/ml ; 0.372 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P273-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P308+P313-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301+H311+H331-H315-H319-H341-H412	Packing Group:	Ⅲ
GHS Pictogram:

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