2-Methyl-5-nitro-3-pyridinecarboxylic acid

Introduction

CAS No. :	59290-81-2	MDL No. :	MFCD07339171
Formula :	C7H6N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QGKUVJPQLXSHQZ-UHFFFAOYSA-N
M.W :	182.13	Pubchem ID :	287240
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.98
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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.52
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	-1.89
Log Po/w (SILICOS-IT) :	-0.55
Consensus Log Po/w :	0.04

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 :	4.98 mg/ml ; 0.0273 mol/l
Class :	Very soluble
Log S (Ali) :	-2.2
Solubility :	1.15 mg/ml ; 0.0063 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	4.12 mg/ml ; 0.0226 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

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

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