3-Bromo-2-methylimidazo[1,2-b]pyridazine

Introduction

CAS No. :	1368313-23-8	MDL No. :	MFCD22038943
Formula :	C7H6BrN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RKFIFACEFUMUPO-UHFFFAOYSA-N
M.W :	212.05	Pubchem ID :	82394461
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.65
TPSA :	30.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.291 mg/ml ; 0.00137 mol/l
Class :	Soluble
Log S (Ali) :	-2.0
Solubility :	2.11 mg/ml ; 0.00997 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.233 mg/ml ; 0.0011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

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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