Pyridine-2,6-dicarboxylic acid

Introduction

CAS No. :	499-83-2	MDL No. :	MFCD00006299
Formula :	C7H5NO4	Boiling Point :	-
Linear Structure Formula :	C5H3(COOH)2N	InChI Key :	WJJMNDUMQPNECX-UHFFFAOYSA-N
M.W :	167.12	Pubchem ID :	10367
Synonyms :	2,6-Pyridinedicarboxylic acid

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 :	2.0
Molar Refractivity :	38.16
TPSA :	87.49 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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.17
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	-1.47
Log Po/w (SILICOS-IT) :	0.12
Consensus Log Po/w :	-0.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.37
Solubility :	7.19 mg/ml ; 0.043 mol/l
Class :	Very soluble
Log S (Ali) :	-1.8
Solubility :	2.63 mg/ml ; 0.0157 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.77
Solubility :	28.7 mg/ml ; 0.172 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

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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