Methyl 4,6-dihydroxypyridazine-3-carboxylate

Introduction

CAS No. :	372118-00-8	MDL No. :	MFCD09953611
Formula :	C6H6N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SHJHUIKJFYHTDY-UHFFFAOYSA-N
M.W :	170.12	Pubchem ID :	56604115
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.36
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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	0.21
Log Po/w (WLOGP) :	-0.33
Log Po/w (MLOGP) :	-0.77
Log Po/w (SILICOS-IT) :	-0.19
Consensus Log Po/w :	-0.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	9.24 mg/ml ; 0.0543 mol/l
Class :	Very soluble
Log S (Ali) :	-1.71
Solubility :	3.3 mg/ml ; 0.0194 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.57
Solubility :	45.5 mg/ml ; 0.267 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

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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