4,4,4-Trifluorobutyric acid

Introduction

CAS No. :	406-93-9	MDL No. :	MFCD00077604
Formula :	C4H5F3O2	Boiling Point :	No data available
Linear Structure Formula :	CF3CH2CH2COOH	InChI Key :	WTUCTMYLCMVYEX-UHFFFAOYSA-N
M.W :	142.08	Pubchem ID :	2777085
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	23.3
TPSA :	37.3 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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	2.67
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	1.41

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	7.58 mg/ml ; 0.0534 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	3.83 mg/ml ; 0.027 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.92
Solubility :	16.9 mg/ml ; 0.119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.13

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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