1012343-72-4 4-(3-Bromoimidazo[1,2-b]pyridazin-6-yl)morpholine

Introduction

CAS No. :	1012343-72-4	MDL No. :	MFCD11520886
Formula :	C10H11BrN4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZHDRUVUETRNEBZ-UHFFFAOYSA-N
M.W :	283.13	Pubchem ID :	56763823
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.41
TPSA :	42.66 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	0.95
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	1.03
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.403 mg/ml ; 0.00142 mol/l
Class :	Soluble
Log S (Ali) :	-1.93
Solubility :	3.32 mg/ml ; 0.0117 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.75
Solubility :	0.507 mg/ml ; 0.00179 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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