Pyridine-3,4-dicarboxylicacid

Introduction

CAS No. :	490-11-9	MDL No. :	MFCD00006392
Formula :	C7H5NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MUYSADWCWFFZKR-UHFFFAOYSA-N
M.W :	167.12	Pubchem ID :	10273
Synonyms :

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) :	-7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.24
Log Po/w (XLOGP3) :	-0.1
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	-1.47
Log Po/w (SILICOS-IT) :	0.12
Consensus Log Po/w :	-0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	14.9 mg/ml ; 0.0889 mol/l
Class :	Very soluble
Log S (Ali) :	-1.28
Solubility :	8.68 mg/ml ; 0.0519 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 :	1.28

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

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