6-Methyl-4,5-dihydropyridazin-3(2H)-one

Introduction

CAS No. :	5157-08-4	MDL No. :	MFCD00006455
Formula :	C5H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VOTFXESXPPEARL-UHFFFAOYSA-N
M.W :	112.13	Pubchem ID :	78834
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.96
TPSA :	41.46 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) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	-0.73
Log Po/w (WLOGP) :	-0.49
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	0.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.08
Solubility :	94.3 mg/ml ; 0.841 mol/l
Class :	Very soluble
Log S (Ali) :	0.34
Solubility :	243.0 mg/ml ; 2.17 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.29
Solubility :	5.75 mg/ml ; 0.0513 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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