6-(Difluoro(6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)quinoline

Introduction

CAS No. :	943540-75-8	MDL No. :	MFCD11977274
Formula :	C19H13F2N7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JRWCBEOAFGHNNU-UHFFFAOYSA-N
M.W :	377.35	Pubchem ID :	46911863
Synonyms :		Chemical Name :	6-(Difluoro(6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)quinoline

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	98.0
TPSA :	73.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	3.95
Log Po/w (MLOGP) :	2.96
Log Po/w (SILICOS-IT) :	2.32
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.95
Solubility :	0.0422 mg/ml ; 0.000112 mol/l
Class :	Soluble
Log S (Ali) :	-3.3
Solubility :	0.189 mg/ml ; 0.0005 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.63
Solubility :	0.0000893 mg/ml ; 0.000000237 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:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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