Common name
2,2,4-trimethyl-1H-quinolin-6-ol
IUPAC name
2,2,4-trimethyl-1H-quinolin-6-ol
SMILES
Oc1cc2c(cc1)NC(C=C2C)(C)C
Common name
2,2,4-trimethyl-1H-quinolin-6-ol
IUPAC name
2,2,4-trimethyl-1H-quinolin-6-ol
SMILES
Oc1cc2c(cc1)NC(C=C2C)(C)C
INCHI
InChI=1S/C12H15NO/c1-8-7-12(2,3)13-11-5-4-9(14)6-10(8)11/h4-7,13-14H,1-3H3
FORMULA
C12H15NO
Common name
2,2,4-trimethyl-1H-quinolin-6-ol
IUPAC name
2,2,4-trimethyl-1H-quinolin-6-ol
Molecular weight
189.254
clogP
2.455
clogS
-3.153
Frequency
0.0003
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
32.26
Number of Rings
2
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03210 | ethoxyquin |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bt9_ligand_1_1.mol2 | 3bt9 | 0.764228 | -7.59 | CN1c2c(C(=C[C@H]1C)N)cccc2 | 13 |
| 3btj_ligand_1_1.mol2 | 3btj | 0.764228 | -7.53 | c12c(N([C@H](C=C1N)C)C)cccc2 | 13 |
| 3art_ligand_1_1.mol2 | 3art | 0.764228 | -5.91 | CN1c2c(C(=C[C@@H]1C)N)cccc2 | 13 |
| 3bt9_ligand_2_10.mol2 | 3bt9 | 0.76 | -7.84 | C(C)N1c2c(C(=C[C@H]1C)N)cccc2 | 14 |
| 3btj_ligand_2_10.mol2 | 3btj | 0.76 | -7.78 | c12c(N([C@H](C=C1N)C)CC)cccc2 | 14 |
| 3art_ligand_2_10.mol2 | 3art | 0.76 | -6.02 | C(C)N1c2c(C(=C[C@@H]1C)N)cccc2 | 14 |
100 ,
11
