3-(2,2,2-Trifluoroacetyl)benzoic acid

Introduction

CAS No. :	213598-05-1	MDL No. :	MFCD13173376
Formula :	C9H5F3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UQADNFKCBLPCTM-UHFFFAOYSA-N
M.W :	218.13	Pubchem ID :	22597704
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.79
TPSA :	54.37 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) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	3.39
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.98
Solubility :	0.229 mg/ml ; 0.00105 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.0732 mg/ml ; 0.000336 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.61
Solubility :	0.531 mg/ml ; 0.00243 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:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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