Ethyl 4,4,4-trifluorobut-2-ynoate

Introduction

CAS No. :	79424-03-6	MDL No. :	MFCD00192167
Formula :	C6H5F3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SFDRHPQGYUYYNX-UHFFFAOYSA-N
M.W :	166.10	Pubchem ID :	3597254
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.59
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) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	1.69
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	1.69 mg/ml ; 0.0102 mol/l
Class :	Very soluble
Log S (Ali) :	-2.17
Solubility :	1.13 mg/ml ; 0.00678 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.32
Solubility :	7.9 mg/ml ; 0.0475 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.72

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P261-P305+P351+P338	UN#:	3272
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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