(6-Chloroimidazo[1,2-b]pyridazin-3-yl)(phenyl)methanone

Introduction

CAS No. :	90734-72-8	MDL No. :	MFCD00108116
Formula :	C13H8ClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DWEXNPGMMTWOKC-UHFFFAOYSA-N
M.W :	257.68	Pubchem ID :	2774636
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.87
TPSA :	47.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	2.61
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0421 mg/ml ; 0.000163 mol/l
Class :	Soluble
Log S (Ali) :	-3.62
Solubility :	0.0625 mg/ml ; 0.000243 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.8
Solubility :	0.00409 mg/ml ; 0.0000159 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.39

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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