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 |
|---|---|---|---|---|
| FDBD00131 | Ranolazine |
|
Cardiovascular Agents; Sodium Channel Blockers; Cardiovascular System; Cardiac Therapy; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of chronic angina. It should be used in combination with amlodipine, beta-blockers or nitrates. |
| FDBD00139 | Terconazole |
|
Antifungal Agents; Genito Urinary System and Sex Hormones; Gynecological Antiinfectives and Antiseptics; Triazole Derivatives; | For the treatment of candidiasis (a yeast-like fungal infection) of the vulva and vagina. |
| FDBD00143 | Diethylstilbestrol |
|
Carcinogens; Estrogens, Non-Steroidal; Estrogens; Antineoplastic and Immunomodulating Agents; Hormones and Related Agents; Endocrine Therapy; Sex Hormones and Modulators of the Genital System; Genito Urinary System and Sex Hormones; Synthetic Estrogens, Plain; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; | Used in the treatment of prostate cancer. Previously used in the prevention of miscarriage or premature delivery in pregnant women prone to miscarriage or premature delivery. |
| FDBD00152 | Metoprolol |
|
Antihypertensive Agents; Adrenergic beta-1 Receptor Antagonists; Sympatholytics; Anti-Arrhythmia Agents; Cardiovascular System; Beta Blocking Agents, Selective; Beta Blocking Agents; Beta Blocking Agents, Selective, and Thiazides; Beta Blocking Agents and Thiazides; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For the management of acute myocardial infarction, angina pectoris, heart failure and mild to moderate hypertension. May be used to treat supraventricular and tachyarrhythmias and as prophylaxis for migraine headaches. |
| FDBD00174 | Travoprost |
|
Antihypertensive Agents; Prostaglandins, Synthetic; Anti-glaucoma Agents; Ophthalmics; Ophthalmologicals; Sensory Organs; Antiglaucoma Preparations and Miotics; Prostaglandin Analogues; | Ophthalmic solution used for the reduction of elevated intraocular pressure in patients with open-angle glaucoma or ocular hypertension who are intolerant of other intraocular pressure lowering medications or insufficiently responsive (failed to achieve target IOP determined after multiple measurements over time) to another intraocular pressure lowering medication. |
| FDBD00202 | Acetaminophen |
|
Analgesics; Analgesics, Non-Narcotic; Antipyretics; Nervous System; Anilides; 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 CYP2C8 Inducers; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For temporary relief of fever, minor aches, and pains. |
| FDBD00220 | Atenolol |
|
Antihypertensive Agents; Adrenergic beta-1 Receptor Antagonists; Sympatholytics; Anti-Arrhythmia Agents; Cardiovascular System; Beta Blocking Agents, Selective; Beta Blocking Agents; Beta Blocking Agents, Selective, and Thiazides; Beta Blocking Agents and Thiazides; | For the management of hypertention and long-term management of patients with angina pectoris. |
| FDBD00246 | Anidulafungin |
|
Antifungal Agents; Antiinfectives for Systemic Use; Antimycotics for Systemic Use; | For use in the treatment of the following fungal infections: Candidemia and other forms of . |
| FDBD00268 | Phenylephrine |
|
Vasoconstrictor Agents; Sympathomimetics; Adrenergic alpha-1 Receptor Agonists; Cardiotonic Agents; Mydriatics; Nasal Decongestants; Respiratory System; Ophthalmologicals; Sensory Organs; Nasal Preparations; Cardiovascular System; Cardiac Therapy; Adrenergic and Dopaminergic Agents; Cardiac Stimulants Excl. Cardiac Glycosides; Sympathomimetics, Plain; Nasal Decongestants for Systemic Use; Sympathomimetics Excl. Antiglaucoma Preparations; Mydriatics and Cycloplegics; Sympathomimetics Used as Decongestants; Decongestants and Antiallergics; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; | Phenylephrine is mainly used to treat nasal congestion, but may also be useful in treating hypotension and shock, hypotension during spinal anaesthesia, prolongation of spinal anaesthesia, paroxysmal supraventricular tachycardia, symptomatic relief of external or internal hemorrhoids, and to increase blood pressure as an aid in the diagnosis of heart murmurs. |
| FDBD00278 | Sorafenib |
|
Antineoplastic Agents; Immunosuppressive Agents; Protein Kinase Inhibitors; Antineoplastic and Immunomodulating Agents; 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; 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; | Sorafenib is indicated for the treatment of unresectable hepatocellular carcinoma and advanced renal cell carcinoma. |
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
