5-(Trifluoromethyl)pyrimidine-2,4(3H,5H)-dione

Introduction

CAS No. :	1171916-79-2	MDL No. :	MFCD06248897
Formula :	C5H3F3N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MRXNHQUYKAKAAG-UHFFFAOYSA-N
M.W :	180.08	Pubchem ID :	46735517
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.74
TPSA :	58.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
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) :	0.35
Log Po/w (XLOGP3) :	0.25
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	-0.06
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	16.1 mg/ml ; 0.0895 mol/l
Class :	Very soluble
Log S (Ali) :	-1.04
Solubility :	16.4 mg/ml ; 0.0913 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.29
Solubility :	9.28 mg/ml ; 0.0515 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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