4-Ethoxy-1,1,1-trifluorobut-3-en-2-one

Introduction

CAS No. :	17129-06-5	MDL No. :	MFCD00192131
Formula :	C6H7F3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	168.11	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.96
TPSA :	26.3 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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	1.64
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.81

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	3.75 mg/ml ; 0.0223 mol/l
Class :	Very soluble
Log S (Ali) :	-1.81
Solubility :	2.63 mg/ml ; 0.0157 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.33
Solubility :	7.85 mg/ml ; 0.0467 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241+P242+P243-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501	UN#:	1224
Hazard Statements:	H225-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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