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

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

CAS No. :4394-00-7MDL No. :MFCD00010569Formula :C13H9F3N2O2Boiling Point :-Linear Structure Formula :-InChI Key :JZFPYUN

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CAS No. :4394-00-7 Brand :Qitai
Formula :C13H9F3N2O2 M.W :282.22

Introduction

CAS No. :4394-00-7 MDL No. :MFCD00010569
Formula : C13H9F3N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JZFPYUNJRRFVQU-UHFFFAOYSA-N
M.W : 282.22 Pubchem ID :4488
Synonyms :
Actol;Nifluril;Niflumic Acid, Donalgin, Flunir, Niflactol, Niflugel, Nifluril;UP83;Donalgin
Chemical Name :2-((3-(Trifluoromethyl)phenyl)amino)nicotinic acid

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 65.74
TPSA : 62.22 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) : -4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 4.43
Log Po/w (WLOGP) : 4.69
Log Po/w (MLOGP) : 1.52
Log Po/w (SILICOS-IT) : 2.6
Consensus Log Po/w : 2.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.56
Solubility : 0.00776 mg/ml ; 0.0000275 mol/l
Class : Moderately soluble
Log S (Ali) : -5.45
Solubility : 0.00099 mg/ml ; 0.00000351 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.85
Solubility : 0.00399 mg/ml ; 0.0000141 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2
Signal Word:Danger Class:6.1
Precautionary Statements:P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405 UN#:2811
Hazard Statements:H301+H311+H331-H315-H319 Packing Group:Ⅲ
GHS Pictogram:

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