2-((3-(Trifluoromethyl)phenyl)amino)benzoic acid

Introduction

CAS No. :	530-78-9	MDL No. :	MFCD00002422
Formula :	C14H10F3NO2	Boiling Point :	-
Linear Structure Formula :	HO2CC6H4NHC6H4CF3	InChI Key :	LPEPZBJOKDYZAD-UHFFFAOYSA-N
M.W :	281.23	Pubchem ID :	3371
Synonyms :	Flufenamic acid;CI-440;INF-1837;CN-27554;NSC 219007;NSC 82699;Fluphenamic Acid;FFA	Chemical Name :	2-((3-(Trifluoromethyl)phenyl)amino)benzoic acid

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.95
TPSA :	49.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	5.25
Log Po/w (WLOGP) :	5.3
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	3.69

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.07
Solubility :	0.00239 mg/ml ; 0.00000849 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.04
Solubility :	0.000259 mg/ml ; 0.000000922 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.22
Solubility :	0.00168 mg/ml ; 0.00000598 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P280-P301+P310+P330-P302+P352-P305+P351+P338-P332+P313-P337+P313-P405-P501	UN#:	2811
Hazard Statements:	H301-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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