8-Chloro-4-(phenylthio)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline

Introduction

CAS No. :	303997-35-5	MDL No. :
Formula :	C16H8ClF3N4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SUUMKHOVGVYGOP-UHFFFAOYSA-N
M.W :	380.77	Pubchem ID :	1486608
Synonyms :		Chemical Name :	8-Chloro-4-(phenylthio)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.06
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.86
TPSA :	68.38 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) :	-4.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.17
Log Po/w (XLOGP3) :	5.48
Log Po/w (WLOGP) :	6.25
Log Po/w (MLOGP) :	4.55
Log Po/w (SILICOS-IT) :	4.07
Consensus Log Po/w :	4.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.02
Solubility :	0.000366 mg/ml ; 0.00000096 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.67
Solubility :	0.0000807 mg/ml ; 0.000000212 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.08
Solubility :	0.0000314 mg/ml ; 0.0000000824 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.86

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

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