6-Hydroxy-3-pyridazinecarboxylic Acid Monohydrate

Introduction

CAS No. :	306934-80-5	MDL No. :	MFCD09258787
Formula :	C5H6N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DZCBVXKRERSHAA-UHFFFAOYSA-N
M.W :	158.11	Pubchem ID :	2774651
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	34.06
TPSA :	92.54 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) :	-7.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.35
Log Po/w (XLOGP3) :	-0.79
Log Po/w (WLOGP) :	-0.18
Log Po/w (MLOGP) :	-1.41
Log Po/w (SILICOS-IT) :	-0.15
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) :	-0.66
Solubility :	34.6 mg/ml ; 0.219 mol/l
Class :	Very soluble
Log S (Ali) :	-0.67
Solubility :	33.4 mg/ml ; 0.211 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.42
Solubility :	59.6 mg/ml ; 0.377 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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