Methyl 3,3,3-trifluoro-2-oxopropanoate

Introduction

CAS No. :	13089-11-7	MDL No. :	MFCD00114936
Formula :	C4H3F3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XGLLQDIWQRQROJ-UHFFFAOYSA-N
M.W :	156.06	Pubchem ID :	2734931
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	23.02
TPSA :	43.37 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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	1.11
Log Po/w (WLOGP) :	1.55
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	0.95

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	7.66 mg/ml ; 0.0491 mol/l
Class :	Very soluble
Log S (Ali) :	-1.61
Solubility :	3.8 mg/ml ; 0.0243 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.78
Solubility :	26.1 mg/ml ; 0.167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.3

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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