7-Bromo-2-methyl-[1,2,4]triazolo[1,5-a]pyridine

Introduction

CAS No. :	1159812-31-3	MDL No. :	MFCD12400851
Formula :	C7H6BrN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VHVKJEPMBOPRJQ-UHFFFAOYSA-N
M.W :	212.05	Pubchem ID :	58239171
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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.255 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (Ali) :	-2.09
Solubility :	1.71 mg/ml ; 0.00804 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 :	1.86

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

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