6-Bromo-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine

Introduction

CAS No. :	1253789-47-7	MDL No. :	MFCD11847688
Formula :	C8H8BrN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FFECVJVIICFPED-UHFFFAOYSA-N
M.W :	226.07	Pubchem ID :	66570419
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.46
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) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	2.13
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.0837 mg/ml ; 0.00037 mol/l
Class :	Soluble
Log S (Ali) :	-2.99
Solubility :	0.233 mg/ml ; 0.00103 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.0976 mg/ml ; 0.000432 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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

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