4-Hydroxypyridine-2,6-dicarboxylic acid

Introduction

CAS No. :	499-51-4	MDL No. :	MFCD00066478
Formula :	C7H5NO5	Boiling Point :	No data available
Linear Structure Formula :	(OH)C5H2N(COOH)2	InChI Key :	XTLJJHGQACAZMS-UHFFFAOYSA-N
M.W :	183.12	Pubchem ID :	8743
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	40.18
TPSA :	107.72 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) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.25
Log Po/w (XLOGP3) :	0.22
Log Po/w (WLOGP) :	0.18
Log Po/w (MLOGP) :	-2.01
Log Po/w (SILICOS-IT) :	-0.33
Consensus Log Po/w :	-0.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	8.69 mg/ml ; 0.0475 mol/l
Class :	Very soluble
Log S (Ali) :	-2.04
Solubility :	1.66 mg/ml ; 0.00909 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.2
Solubility :	116.0 mg/ml ; 0.634 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

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

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