Ethyl 4,6-dihydroxypyridazine-3-carboxylate

Introduction

CAS No. :	1352925-63-3	MDL No. :	MFCD21099514
Formula :	C7H8N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QHSUCVJSGHLDIA-UHFFFAOYSA-N
M.W :	184.15	Pubchem ID :	69007765
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.16
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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	0.06
Log Po/w (MLOGP) :	-0.41
Log Po/w (SILICOS-IT) :	0.11
Consensus Log Po/w :	0.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	6.04 mg/ml ; 0.0328 mol/l
Class :	Very soluble
Log S (Ali) :	-2.09
Solubility :	1.51 mg/ml ; 0.0082 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.98
Solubility :	19.1 mg/ml ; 0.104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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