4-Methyl-5-nitropicolinic acid

Introduction

CAS No. :	5832-43-9	MDL No. :	MFCD07368386
Formula :	C7H6N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WRCSKWMCSRGUTG-UHFFFAOYSA-N
M.W :	182.13	Pubchem ID :	12404058
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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.65
Log Po/w (XLOGP3) :	0.91
Log Po/w (WLOGP) :	1.0
Log Po/w (MLOGP) :	-1.81
Log Po/w (SILICOS-IT) :	-0.94
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) :	-1.75
Solubility :	3.22 mg/ml ; 0.0177 mol/l
Class :	Very soluble
Log S (Ali) :	-2.51
Solubility :	0.561 mg/ml ; 0.00308 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	12.4 mg/ml ; 0.0681 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:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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