Common name
1-nitro-2-(trifluoromethyl)benzene
IUPAC name
1-nitro-2-(trifluoromethyl)benzene
SMILES
FC(F)(F)c1ccccc1N(=O)=O
Common name
1-nitro-2-(trifluoromethyl)benzene
IUPAC name
1-nitro-2-(trifluoromethyl)benzene
SMILES
FC(F)(F)c1ccccc1N(=O)=O
INCHI
InChI=1S/C7H4F3NO2/c8-7(9,10)5-3-1-2-4-6(5)11(12)13/h1-4H
FORMULA
C7H4F3NO2
Common name
1-nitro-2-(trifluoromethyl)benzene
IUPAC name
1-nitro-2-(trifluoromethyl)benzene
Molecular weight
191.107
clogP
1.109
clogS
-2.540
Frequency
0.0007
HBond Acceptor
3
HBond Donor
0
Total Polar
Surface Area
34.14
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00372 | Flutamide |
|
Antineoplastic Agents, Hormonal; Androgen Antagonists; Antineoplastic and Immunomodulating Agents; Endocrine Therapy; Hormone Antagonists and Related Agents; Anti-Androgens; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP3A4 Inhibitors; | For the management of locally confined Stage B2-C and Stage D2 metastatic carcinoma of the prostate. |
| FDBD00530 | Nilutamide |
|
Antineoplastic Agents; Androgen Antagonists; Antineoplastic and Immunomodulating Agents; Endocrine Therapy; Hormone Antagonists and Related Agents; Anti-Androgens; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; | For use in combination with surgical castration for the treatment of metastatic prostate cancer involving distant lymph nodes, bone, or visceral organs (Stage D2). |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ax6_ligand_1_0.mol2 | 2ax6 | 1 | -7.42 | c1(ccccc1N(=O)=O)C(F)(F)F | 13 |
| 3b68_ligand_1_5.mol2 | 3b68 | 1 | -7.39 | c1cc(c(cc1)N(=O)=O)C(F)(F)F | 13 |
| 2ax9_ligand_1_2.mol2 | 2ax9 | 1 | -7.37 | c1cc(c(cc1)N(=O)=O)C(F)(F)F | 13 |
| 3b67_ligand_1_0.mol2 | 3b67 | 1 | -7.26 | FC(F)(F)c1ccccc1N(=O)=O | 13 |
| 4xsz_ligand_2_14.mol2 | 4xsz | 0.756757 | -6.54 | Nc1ccccc1C(F)(F)F | 11 |
| 4xsz_ligand_3_18.mol2 | 4xsz | 0.756757 | -6.54 | Nc1ccccc1C(F)(F)F | 11 |
| 4xsz_ligand_4_3.mol2 | 4xsz | 0.756757 | -6.54 | Nc1c(cccc1)C(F)(F)F | 11 |
| 2v96_ligand_1_5.mol2 | 2v96 | 0.72973 | -6.77 | Cc1c(cccc1)N(=O)=O | 10 |
284 ,
29
