(2Z)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-yl]-1-(2,4,5-trifl

Introduction

CAS No. :	767340-03-4	MDL No. :	MFCD12031551
Formula :	C16H13F6N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RLSFDUAUKXKPCZ-UITAMQMPSA-N
M.W :	405.30	Pubchem ID :	29986152
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.31
Num. rotatable bonds :	5
Num. H-bond acceptors :	9.0
Num. H-bond donors :	1.0
Molar Refractivity :	86.78
TPSA :	77.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	4.02
Log Po/w (MLOGP) :	2.85
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.16 mg/ml ; 0.000395 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.44 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.45
Solubility :	0.0145 mg/ml ; 0.0000357 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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