1-(3-(Trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)

Introduction

CAS No. :	764667-65-4	MDL No. :	MFCD11111443
Formula :	C16H12F6N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QAEDTLFWHIEVPK-UHFFFAOYSA-N
M.W :	406.28	Pubchem ID :	9887588
Synonyms :		Chemical Name :	1-(3-(Trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.38
Num. rotatable bonds :	6
Num. H-bond acceptors :	10.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.74
TPSA :	68.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	1.13
Log Po/w (WLOGP) :	4.14
Log Po/w (MLOGP) :	2.85
Log Po/w (SILICOS-IT) :	3.65
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.44 mg/ml ; 0.00108 mol/l
Class :	Soluble
Log S (Ali) :	-2.15
Solubility :	2.85 mg/ml ; 0.00702 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.07
Solubility :	0.00347 mg/ml ; 0.00000853 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

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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