1-(2-(Trifluoromethyl)pyrimidin-5-yl)ethanone

Introduction

CAS No. :	1367970-52-2	MDL No. :	MFCD22062627
Formula :	C7H5F3N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PYPMJCITMDCSQX-UHFFFAOYSA-N
M.W :	190.12	Pubchem ID :	82404282
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.23
TPSA :	42.85 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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	3.47 mg/ml ; 0.0183 mol/l
Class :	Very soluble
Log S (Ali) :	-1.29
Solubility :	9.72 mg/ml ; 0.0511 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.252 mg/ml ; 0.00133 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Signal Word:	Warning	Class:
Precautionary Statements:	P210-P261-P305+P351+P338	UN#:
Hazard Statements:	H227-H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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