1-Methyl-3-(3-methyl-4-(4-((trifluoromethyl)thio)phenoxy)phenyl)-1,3,5-triazinane-2,4,6-trione

Introduction

CAS No. :	69004-03-1	MDL No. :	MFCD00867201
Formula :	C18H14F3N3O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OCINXEZVIIVXFU-UHFFFAOYSA-N
M.W :	425.38	Pubchem ID :	68591
Synonyms :	BAY-i 9142;BAY-Vi-9142;Baycox	Chemical Name :	1-Methyl-3-(3-methyl-4-(4-((trifluoromethyl)thio)phenoxy)phenyl)-1,3,5-triazinane-2,4,6-trione

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.17
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	101.58
TPSA :	111.39 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	4.37
Log Po/w (WLOGP) :	4.2
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	3.44
Consensus Log Po/w :	3.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.36
Solubility :	0.00186 mg/ml ; 0.00000437 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.43
Solubility :	0.00016 mg/ml ; 0.000000376 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.8
Solubility :	0.000679 mg/ml ; 0.0000016 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.64

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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