Common name
2,6-dimethylphenol
IUPAC name
2,6-dimethylphenol
SMILES
c1(c(cccc1C)C)O
Common name
2,6-dimethylphenol
IUPAC name
2,6-dimethylphenol
SMILES
c1(c(cccc1C)C)O
INCHI
InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3
FORMULA
C8H10O
Common name
2,6-dimethylphenol
IUPAC name
2,6-dimethylphenol
Molecular weight
122.164
clogP
2.294
clogS
-2.096
Frequency
0.0010
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
20.23
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00261 | Mexiletine |
|
Anti-Arrhythmia Agents; Voltage-Gated Sodium Channel Blockers; Cardiovascular System; Antiarrhythmics, Class I and Iii; Cardiac Therapy; Antiarrythmics, Class I and Iii; Antiarrhythmics, Class Ib; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of ventricular tachycardia and symptomatic premature ventricular beats, and prevention of ventricular fibrillation. |
| FDBD01251 | Lopinavir |
|
Anti-HIV Agents; HIV Protease Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP3A Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Indicated in combination with other antiretroviral agents for the treatment of HIV-infection. |
| FDBD01416 | Tyloxapol |
|
Surface-Active Agents; Expectorants; Detergents; Cough and Cold Preparations; Respiratory System; | Used as a surfactant to aid liquefaction and removal of mucopurulent (containing mucus and pus) bronchopulmonary secretions, administered by inhalation through a nebulizer or with a stream of oxygen. Also investigated for use/treatment in cystic fibrosis and pediatric indications. |
3 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3f38_ligand_frag_0.mol2 | 3f38 | 1 | -7.19 | Cc1cccc(c1O)C | 9 |
| 3f38_ligand.mol2 | 3f38 | 1 | -7.19 | Cc1cccc(C)c1O | 10 |
| 3f37_ligand_frag_0.mol2 | 3f37 | 1 | -7.18 | Cc1cccc(c1O)C | 9 |
| 3f37_ligand.mol2 | 3f37 | 1 | -7.18 | Cc1cccc(C)c1O | 10 |
| 3hj0_ligand_frag_2.mol2 | 3hj0 | 1 | -7.16 | c1cc(c(c(c1)C)O)C | 9 |
| 1n46_ligand_1_1.mol2 | 1n46 | 1 | -7.14 | Oc1c(cccc1C)C | 9 |
| 3cn0_ligand_frag_0.mol2 | 3cn0 | 1 | -7.07 | Cc1cccc(c1O)C | 9 |
| 3fnu_ligand_1_2.mol2 | 3fnu | 1 | -6.96 | Oc1c(cccc1C)C | 9 |
| 4nuc_ligand_frag_0.mol2 | 4nuc | 1 | -6.93 | c1(cccc(c1O)C)C | 9 |
| 4mr3_ligand_frag_3.mol2 | 4mr3 | 1 | -6.90 | c1cc(c(c(c1)C)O)C | 9 |
102 ,
11
