115127-23-6 6-Bromo-[1,2,4]triazolo[4,3-b]pyridazine

Introduction

CAS No. :	115127-23-6	MDL No. :	MFCD28099580
Formula :	C5H3BrN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	199.01	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.48
TPSA :	43.08 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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	0.76
Log Po/w (WLOGP) :	0.89
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	0.95

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	1.2 mg/ml ; 0.00604 mol/l
Class :	Soluble
Log S (Ali) :	-1.24
Solubility :	11.3 mg/ml ; 0.0569 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.2
Solubility :	1.26 mg/ml ; 0.00635 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

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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