3,3,3-Trifluoro-2-methylpropanoic acid

Introduction

CAS No. :	381-97-5	MDL No. :	MFCD19228247
Formula :	C4H5F3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DQOGDQIDOONUSK-UHFFFAOYSA-N
M.W :	142.08	Pubchem ID :	11320987
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.85
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	4.74 mg/ml ; 0.0333 mol/l
Class :	Very soluble
Log S (Ali) :	-1.8
Solubility :	2.26 mg/ml ; 0.0159 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.55
Solubility :	40.0 mg/ml ; 0.281 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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