6-Bromo-[1,2,4]triazolo[1,5-a]pyridin-2-amine

Introduction

CAS No. :	947248-68-2	MDL No. :	MFCD11656619
Formula :	C6H5BrN4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XHBQNLHFUPSZNL-UHFFFAOYSA-N
M.W :	213.04	Pubchem ID :	25215940
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 :	45.09
TPSA :	56.21 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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	1.08
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	0.45
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.751 mg/ml ; 0.00352 mol/l
Class :	Soluble
Log S (Ali) :	-1.86
Solubility :	2.92 mg/ml ; 0.0137 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	1.3 mg/ml ; 0.00612 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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