Ethyl 4,4,4-trifluoro-3-hydroxybutyrate

Introduction

CAS No. :	372-30-5	MDL No. :	MFCD00040842
Formula :	C6H9F3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZWEDFBKLJILTMC-UHFFFAOYSA-N
M.W :	186.13	Pubchem ID :	136210
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.59
TPSA :	46.53 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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	0.91
Log Po/w (WLOGP) :	2.12
Log Po/w (MLOGP) :	0.91
Log Po/w (SILICOS-IT) :	1.28
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) :	-1.24
Solubility :	10.8 mg/ml ; 0.0579 mol/l
Class :	Very soluble
Log S (Ali) :	-1.47
Solubility :	6.27 mg/ml ; 0.0337 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.13
Solubility :	13.9 mg/ml ; 0.0746 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210	UN#:	1325
Hazard Statements:	H228	Packing Group:	Ⅲ
GHS Pictogram:

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