2-Methoxy-6-(trifluoromethyl)pyrimidin-4(3H)-one

Introduction

CAS No. :	175354-56-0	MDL No. :	MFCD16988116
Formula :	C6H5F3N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ILOOCRYHYUMTKL-UHFFFAOYSA-N
M.W :	194.11	Pubchem ID :	135504050
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.35
TPSA :	54.98 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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	2.08
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	4.74 mg/ml ; 0.0244 mol/l
Class :	Very soluble
Log S (Ali) :	-1.3
Solubility :	9.79 mg/ml ; 0.0504 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.514 mg/ml ; 0.00265 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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