2-Hydroxy-4-(trifluoromethyl)benzoic acid

Introduction

CAS No. :	328-90-5	MDL No. :	MFCD01529657
Formula :	C8H5F3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XMLFPUBZFSJWCN-UHFFFAOYSA-N
M.W :	206.12	Pubchem ID :	164578
Synonyms :	Desacetyl triflusal	Chemical Name :	2-Hydroxy-4-(trifluoromethyl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.43
TPSA :	57.53 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) :	-5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	3.51
Log Po/w (WLOGP) :	3.26
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0631 mg/ml ; 0.000306 mol/l
Class :	Soluble
Log S (Ali) :	-4.4
Solubility :	0.00817 mg/ml ; 0.0000397 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	1.68 mg/ml ; 0.00815 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.37

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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