6-(6-(Trifluoromethyl)pyridin-2-yl)-1,3,5-triazine-2,4(1H,3H)-dione

Introduction

CAS No. :	1446507-38-5	MDL No. :	MFCD29044888
Formula :	C9H5F3N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JBXAKQJKSGOFNP-UHFFFAOYSA-N
M.W :	258.16	Pubchem ID :	89677460
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.71
TPSA :	91.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	1.07 mg/ml ; 0.00415 mol/l
Class :	Soluble
Log S (Ali) :	-2.43
Solubility :	0.965 mg/ml ; 0.00374 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.0192 mg/ml ; 0.0000743 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.12

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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