6-(4-(Trifluoromethoxy)phenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

Introduction

CAS No. :	1262618-39-2	MDL No. :	MFCD28385879
Formula :	C14H7F6N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FEVBKJITJDHASC-UHFFFAOYSA-N
M.W :	347.22	Pubchem ID :	58118983
Synonyms :	GS458967	Chemical Name :	6-(4-(Trifluoromethoxy)phenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.14
Num. rotatable bonds :	4
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.11
TPSA :	39.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	4.9
Log Po/w (WLOGP) :	6.73
Log Po/w (MLOGP) :	3.31
Log Po/w (SILICOS-IT) :	3.48
Consensus Log Po/w :	4.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.28
Solubility :	0.00183 mg/ml ; 0.00000527 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.46
Solubility :	0.00119 mg/ml ; 0.00000344 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.71
Solubility :	0.000683 mg/ml ; 0.00000197 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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