Pyridazine-4,5-dicarboxylic acid

Introduction

CAS No. :	59648-14-5	MDL No. :	MFCD06742784
Formula :	C6H4N2O4	Boiling Point :	No data available
Linear Structure Formula :	N2C4H2(CO2H)2	InChI Key :	YRTBTTMXMPXJBB-UHFFFAOYSA-N
M.W :	168.11	Pubchem ID :	6417081
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.95
TPSA :	100.38 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) :	-8.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.12
Log Po/w (XLOGP3) :	-1.1
Log Po/w (WLOGP) :	-0.13
Log Po/w (MLOGP) :	-0.71
Log Po/w (SILICOS-IT) :	-0.32
Consensus Log Po/w :	-0.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.43
Solubility :	62.9 mg/ml ; 0.374 mol/l
Class :	Very soluble
Log S (Ali) :	-0.52
Solubility :	51.0 mg/ml ; 0.304 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.39
Solubility :	68.0 mg/ml ; 0.405 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

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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