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

Introduction

CAS No. :	459448-06-7	MDL No. :	MFCD08272050
Formula :	C9H10BrN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CMRPBXDXBYWNPU-UHFFFAOYSA-N
M.W :	240.10	Pubchem ID :	11651644
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.27
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) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	3.03
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.68
Solubility :	0.0497 mg/ml ; 0.000207 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.112 mg/ml ; 0.000468 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.0967 mg/ml ; 0.000403 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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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