6-(Naphthalen-2-yl)-5-(pyridin-4-yl)pyridazin-3(2H)-one

Introduction

CAS No. :	629623-78-5	MDL No. :	MFCD32173639
Formula :	C19H13N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LKRYTMQZENBLST-UHFFFAOYSA-N
M.W :	299.33	Pubchem ID :	22185197
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.03
TPSA :	58.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	3.65
Log Po/w (MLOGP) :	2.65
Log Po/w (SILICOS-IT) :	4.56
Consensus Log Po/w :	3.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.21
Solubility :	0.0186 mg/ml ; 0.0000623 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.97
Solubility :	0.0322 mg/ml ; 0.000108 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.89
Solubility :	0.00000389 mg/ml ; 0.000000013 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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