Common name
2-methylnaphthalene-1,4-dione
IUPAC name
2-methylnaphthalene-1,4-dione
SMILES
O=C1c2c(cccc2)C(=O)C=C1C
Common name
2-methylnaphthalene-1,4-dione
IUPAC name
2-methylnaphthalene-1,4-dione
SMILES
O=C1c2c(cccc2)C(=O)C=C1C
INCHI
InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
FORMULA
C11H8O2
Common name
2-methylnaphthalene-1,4-dione
IUPAC name
2-methylnaphthalene-1,4-dione
Molecular weight
172.180
clogP
2.722
clogS
-2.812
Frequency
0.0007
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
34.14
Number of Rings
2
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00059 | Menadione |
|
Vitamins; Antifibrinolytic Agents; Dietary Supplements; Micronutrients; Vitamin K; Supplements; Blood and Blood Forming Organs; Antihemorrhagics; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); | The primary known function of vitamin K is to assist in the normal clotting of blood, but it may also play a role in normal bone calcification. |
| FDBD00876 | Phylloquinone |
|
Vitamins; Antifibrinolytic Agents; Vitamin K; Blood and Blood Forming Organs; Antihemorrhagics; | For the treatment of haemorrhagic conditions in infants, antidote for coumarin anticoagulants in hypoprothrombinaemia. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4g0k_ligand_frag_3.mol2 | 4g0k | 1 | -6.46 | O=C1c2c(C(=O)C=C1C)cccc2 | 13 |
| 3b7j_ligand_frag_0.mol2 | 3b7j | 0.75 | -6.95 | O=C1C=CC(=O)c2c1cccc2O | 13 |
| 3b7j_ligand.mol2 | 3b7j | 0.75 | -6.95 | O=C1C=CC(=O)c2c1cccc2O | 14 |
| 1nny_ligand_3_85.mol2 | 1nny | 0.677778 | -6.73 | C(CC(=O)N)[C@H]1C=CCc2c1cccc2 | 15 |
| 1nny_ligand_4_301.mol2 | 1nny | 0.635417 | -6.79 | C(=O)(NC)CC[C@H]1C=CCc2c1cccc2 | 16 |
| 1i33_ligand_1_4.mol2 | 1i33 | 0.604651 | -6.66 | [NH3+][C@H]1c2ccccc2CC=C1 | 11 |
| 1nny_ligand_3_77.mol2 | 1nny | 0.59596 | -6.90 | C(CNC(=O)C)[C@H]1C=CCc2c1cccc2 | 16 |
| 4g55_ligand_1_0.mol2 | 4g55 | 0.546392 | -7.59 | [S](O)(O)c1c2CC=CCc2ccc1 | 13 |
| 1fcz_ligand.mol2 | 1fcz | 0.485437 | -12.40 | C(=O)(c1ccc(/C=C/C(=O)c2cc3C(CCC(c3cc2)(C)C)(C)C)cc1)O | 28 |
| 1kkq_ligand_1_7.mol2 | 1kkq | 0.479452 | -7.04 | C(=C\C(=O)c1ccccc1)/C | 11 |
104 ,
11
