Common name
phenol
IUPAC name
phenol
SMILES
c1ccc(cc1)O
Common name
phenol
IUPAC name
phenol
SMILES
c1ccc(cc1)O
INCHI
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
FORMULA
C6H6O
Common name
phenol
IUPAC name
phenol
Molecular weight
94.111
clogP
1.498
clogS
-0.975
Frequency
0.0897
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 |
|---|---|---|---|---|
| FDBD00291 | Rosiglitazone |
|
Hypoglycemic Agents; Drugs Used in Diabetes; Alimentary Tract and Metabolism; Thiazolidinediones; Blood Glucose Lowering Drugs, Excl. Insulins; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); | Rosiglitazone is indicated as an adjunct to diet and exercise to improve glycemic control in adults with type 2 diabetes mellitus. |
| FDBD00294 | Phenoxymethylpenicillin |
|
Anti-Bacterial Agents; Penicillins; Antibacterials for Systemic Use; Antiinfectives for Systemic Use; Beta-Lactam Antibacterials, Penicillins; Beta-Lactamase Sensitive Penicillins; | For the treatment of mild to moderately severe infections (e.g. dental infection, infections in the heart, middle ear infections, rheumatic fever, scarlet fever, skin infections, upper and lower respiratory tract infections) due to microorganisms. |
| FDBD00300 | Methocarbamol |
|
Muscle Relaxants, Central; Musculo-Skeletal System; Muscle Relaxants, Centrally Acting Agents; Muscle Relaxants; Carbamic Acid Esters; | For use as an adjunct to rest, physical therapy, and other measures for the relief of discomforts associated with acute, painful musculoskeletal conditions. |
| FDBD00307 | Cefpiramide |
|
Anti-Bacterial Agents; Cephalosporins; Antibacterials for Systemic Use; Antiinfectives for Systemic Use; Third-Generation Cephalosporins; | For treatment of severe infections caused by susceptible bacteria such as P. aeruginosa. |
| FDBD00320 | Teniposide |
|
Antineoplastic Agents; Immunosuppressive Agents; Enzyme Inhibitors; Nucleic Acid Synthesis Inhibitors; Topoisomerase II Inhibitors; Antineoplastic and Immunomodulating Agents; Podophyllotoxin Derivatives; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP3A4 Inhibitors; | Teniposide is used for the treatment of refractory acute lymphoblastic leukaemia. |
| FDBD00345 | Fluoxetine |
|
Antidepressive Agents, Second-Generation; Serotonin Uptake Inhibitors; Serotonin Agents; Nervous System; Antidepressants; Psychoanaleptics; Selective Serotonin Reuptake Inhibitors; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; 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; | Labeled indication include: major depressive disorder (MDD), moderate to severe bulimia nervosa, obsessive-compulsive disorder (OCD), premenstrual dysphoric disorder (PMDD), panic disorder with or without agoraphobia, and combination treatment with olanzapine for treatment-resistant or bipolar I depression. Unlabeled indications include: selective mutism, mild dementia-associated agitation in nonpsychotic patients, post-traumatic stress disorder (PTSD), social anxiety disorder, chronic neuropathic pain, fibromyalgia, and Raynaud's phenomenon. |
| FDBD00354 | Raloxifene |
|
Bone Density Conservation Agents; Estrogen Antagonists; Selective Estrogen Receptor Modulators; Antihypocalcemic Agents; Sex Hormones and Modulators of the Genital System; Genito Urinary System and Sex Hormones; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP3A4 Inhibitors; | For the prevention and treatment of osteoporosis in post-menopausal women, as well as prevention and treatment of corticosteroid-induced bone loss. Also for the reduction in the incidence of invasive breast cancer in postmenopausal women with osteoporosis or have a high risk for developing breast cancer. |
| FDBD00390 | Caspofungin |
|
Antifungal Agents; Antiinfectives for Systemic Use; Antimycotics for Systemic Use; CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of esophageal candidiasis and invasive aspergillosis in patients who are refractory to or intolerant of other therapies. |
| FDBD00406 | Toremifene |
|
Antineoplastic Agents, Hormonal; Bone Density Conservation Agents; Selective Estrogen Receptor Modulators; Antineoplastic and Immunomodulating Agents; Endocrine Therapy; Hormone Antagonists and Related Agents; Anti-Estrogens; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; CYP3A4 Inhibitors; | For the treatment of metastatic breast cancer in postmenopausal women with estrogen receptor-positive or receptor-unknown tumors. Toremifene is currently under investigation as a preventative agent for prostate cancer in men with high-grade prostatic intraepithelial neoplasia and no evidence of prostate cancer. |
| FDBD00426 | Bosentan |
|
Antihypertensive Agents; Cardiovascular System; Antihypertensives for Pulmonary Arterial Hypertension; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; CYP3A4 Inhibitors; BSEP/ABCB11 Inhibitors; Endothelin Receptor Antagonists; | Used in the treatment of pulmonary arterial hypertension (PAH), to improve exercise ability and to decrease the rate of clinical worsening (in patients with WHO Class III or IV symptoms). |
261 ,
27
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4wr8_ligand_frag_0.mol2 | 4wr8 | 1 | -7.04 | c1(ccccc1)O | 7 |
| 4i7l_ligand_frag_0.mol2 | 4i7l | 1 | -7.03 | c1(ccccc1)O | 7 |
| 4i7l_ligand.mol2 | 4i7l | 1 | -7.03 | c1(ccccc1)O | 8 |
| 1mfi_ligand_frag_0.mol2 | 1mfi | 1 | -7.02 | c1ccc(cc1)O | 7 |
| 4wrb_ligand_frag_0.mol2 | 4wrb | 1 | -7.00 | c1(ccccc1)O | 7 |
| 1ljt_ligand_frag_3.mol2 | 1ljt | 1 | -6.98 | c1cc(ccc1)O | 7 |
| 2ra6_ligand_frag_1.mol2 | 2ra6 | 1 | -6.98 | c1ccc(cc1)O | 7 |
| 2ooz_ligand_frag_0.mol2 | 2ooz | 1 | -6.97 | c1(ccccc1)O | 7 |
| 1li2_ligand_frag_0.mol2 | 1li2 | 1 | -6.94 | c1(ccccc1)O | 7 |
1122 ,
113
