5-(Methoxycarbonyl)picolinic acid

Introduction

CAS No. :	17874-79-2	MDL No. :	MFCD00179343
Formula :	C8H7NO4	Boiling Point :	-
Linear Structure Formula :	C5H5N(CO2)2CH2	InChI Key :	NTCKZTBRFXTYBD-UHFFFAOYSA-N
M.W :	181.15	Pubchem ID :	314992
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.48
TPSA :	76.49 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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	1.46
Log Po/w (WLOGP) :	0.57
Log Po/w (MLOGP) :	-1.13
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	1.7 mg/ml ; 0.00941 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.385 mg/ml ; 0.00213 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	6.08 mg/ml ; 0.0336 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 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:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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