7-Methoxy-4-((6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy)quinoline

Introduction

CAS No. :	1002304-34-8	MDL No. :	MFCD17215205
Formula :	C22H17N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HEAIZQNMNCHNFD-UHFFFAOYSA-N
M.W :	383.40	Pubchem ID :	24864821
Synonyms :		Chemical Name :	7-Methoxy-4-((6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy)quinoline

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	25
Fraction Csp3 :	0.09
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	108.99
TPSA :	74.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.36
Log Po/w (XLOGP3) :	3.14
Log Po/w (WLOGP) :	3.78
Log Po/w (MLOGP) :	2.96
Log Po/w (SILICOS-IT) :	3.22
Consensus Log Po/w :	3.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.5
Solubility :	0.012 mg/ml ; 0.0000314 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.37
Solubility :	0.0163 mg/ml ; 0.0000424 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.89
Solubility :	0.00000497 mg/ml ; 0.000000013 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.03

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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