1,1,1-Trifluoro-2-butanone

Introduction

CAS No. :	381-88-4	MDL No. :	MFCD00190641
Formula :	C4H5F3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QBVHMPFSDVNFAY-UHFFFAOYSA-N
M.W :	126.08	Pubchem ID :	238288
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	21.73
TPSA :	17.07 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) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	2.79
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.7

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.45
Solubility :	4.44 mg/ml ; 0.0352 mol/l
Class :	Very soluble
Log S (Ali) :	-1.5
Solubility :	4.01 mg/ml ; 0.0318 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	4.32 mg/ml ; 0.0343 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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