6-Nitropyridine-2-carboxylic acid

Introduction

CAS No. :	26893-68-5	MDL No. :	MFCD04114205
Formula :	C6H4N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MIHFOFLNJIPDRY-UHFFFAOYSA-N
M.W :	168.11	Pubchem ID :	578841
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	40.02
TPSA :	96.01 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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.27
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	0.69
Log Po/w (MLOGP) :	-1.35
Log Po/w (SILICOS-IT) :	-1.37
Consensus Log Po/w :	-0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	4.62 mg/ml ; 0.0275 mol/l
Class :	Very soluble
Log S (Ali) :	-2.29
Solubility :	0.855 mg/ml ; 0.00508 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.77
Solubility :	28.4 mg/ml ; 0.169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

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

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