4-Nitropyridine-2,6-dicarboxylic acid

Introduction

CAS No. :	63897-10-9	MDL No. :	MFCD00226672
Formula :	C7H4N2O6	Boiling Point :	-
Linear Structure Formula :	O2NC5H2N(CO2H)2	InChI Key :	BMTDAQKFBHYKLJ-UHFFFAOYSA-N
M.W :	212.12	Pubchem ID :	21422153
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.98
TPSA :	133.31 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) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.38
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	0.39
Log Po/w (MLOGP) :	-2.4
Log Po/w (SILICOS-IT) :	-1.93
Consensus Log Po/w :	-0.78

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	6.63 mg/ml ; 0.0313 mol/l
Class :	Very soluble
Log S (Ali) :	-2.77
Solubility :	0.364 mg/ml ; 0.00171 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.16
Solubility :	147.0 mg/ml ; 0.692 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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