6-(1-Methyl-1H-pyrazol-4-yl)-3-((2-methyl-2H-indazol-5-yl)thio)-[1,2,4]triazolo[4,3-b]pyridazine

Introduction

CAS No. :	1357072-61-7	MDL No. :	MFCD26960936
Formula :	C17H14N8S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JYXHZDNTBJUJNH-UHFFFAOYSA-N
M.W :	362.41	Pubchem ID :	56650915
Synonyms :		Chemical Name :	6-(1-Methyl-1H-pyrazol-4-yl)-3-((2-methyl-2H-indazol-5-yl)thio)-[1,2,4]triazolo[4,3-b]pyridazine

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	98.38
TPSA :	104.02 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 :	No
Log Kp (skin permeation) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	2.56
Log Po/w (MLOGP) :	2.72
Log Po/w (SILICOS-IT) :	0.79
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.65
Solubility :	0.0807 mg/ml ; 0.000223 mol/l
Class :	Soluble
Log S (Ali) :	-3.56
Solubility :	0.0994 mg/ml ; 0.000274 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.91
Solubility :	0.00443 mg/ml ; 0.0000122 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.05

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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