4-Hydroxy-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

Introduction

CAS No. :	1442437-21-9	MDL No. :	MFCD30489098
Formula :	C5H4N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XCNDXNJULVWJCE-UHFFFAOYSA-N
M.W :	156.10	Pubchem ID :	54707067
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	33.84
TPSA :	103.28 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) :	-7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.01
Log Po/w (XLOGP3) :	-0.36
Log Po/w (WLOGP) :	-0.83
Log Po/w (MLOGP) :	-1.09
Log Po/w (SILICOS-IT) :	0.03
Consensus Log Po/w :	-0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.92
Solubility :	18.8 mg/ml ; 0.121 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	7.03 mg/ml ; 0.045 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.34
Solubility :	70.7 mg/ml ; 0.453 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

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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