1-(2-Fluoro-4-(1H-pyrazol-1-yl)phenyl)-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one

Introduction

CAS No. :	1238697-26-1	MDL No. :	MFCD28385852
Formula :	C23H17FN6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KVHRYLNQDWXAGI-UHFFFAOYSA-N
M.W :	428.42	Pubchem ID :	46848915
Synonyms :	TAK-063	Chemical Name :	1-(2-Fluoro-4-(1H-pyrazol-1-yl)phenyl)-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	28
Fraction Csp3 :	0.04
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	115.96
TPSA :	79.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.22
Log Po/w (XLOGP3) :	3.77
Log Po/w (WLOGP) :	3.84
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.19
Solubility :	0.00277 mg/ml ; 0.00000647 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.14
Solubility :	0.00312 mg/ml ; 0.00000727 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.13
Solubility :	0.0000317 mg/ml ; 0.000000074 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.44

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

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