6-Bromo-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

Introduction

CAS No. :	425702-91-6	MDL No. :	MFCD11110678
Formula :	C6H4BrN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KZVFUYHFHBBPPD-UHFFFAOYSA-N
M.W :	214.02	Pubchem ID :	12040798
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.51
TPSA :	50.16 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) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	0.45
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	1.88 mg/ml ; 0.00879 mol/l
Class :	Soluble
Log S (Ali) :	-1.07
Solubility :	18.2 mg/ml ; 0.0848 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.71 mg/ml ; 0.00332 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

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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