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 |
|---|---|---|---|---|
| FDBD00722 | Vardenafil |
|
Vasodilator Agents; Phosphodiesterase 5 Inhibitors; Anti-Impotence Agents; Genito Urinary System and Sex Hormones; Drugs Used in Erectile Dysfunction; Urological Agents; CYP3A4 Inhibitors; | Used for the treatment of erectile dysfunction. |
| FDBD00726 | Alprenolol |
|
Antihypertensive Agents; Sympatholytics; Anti-Arrhythmia Agents; Adrenergic beta-Antagonists; Cardiovascular System; Beta Blocking Agents; Beta Blocking Agents, Non-Selective; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For the treatment of hypertension, angina, and arrhythmia. |
| FDBD00727 | Ritodrine |
|
Sympathomimetics; Adrenergic beta-2 Receptor Agonists; Tocolytic Agents; Genito Urinary System and Sex Hormones; Sympathomimetics, Labour Repressants; Beta2 Agonists; | For the treatment and prophylaxis of premature labour. |
| FDBD00734 | Guaifenesin |
|
Expectorants; Cough and Cold Preparations; Respiratory System; Musculo-Skeletal System; Muscle Relaxants, Centrally Acting Agents; Muscle Relaxants; | Used to assist the expectoration of phlegm from the airways in acute respiratory tract infections. |
| FDBD00742 | Clomifene |
|
Fertility Agents, Female; Estrogen Antagonists; Selective Estrogen Receptor Modulators; Sex Hormones and Modulators of the Genital System; Genito Urinary System and Sex Hormones; Ovulation Stimulants, Synthetic; 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); CYP3A4 Inhibitors; | Used mainly in female infertility due to anovulation (e.g. due to polycystic ovary syndrome) to induce ovulation. |
| FDBD00746 | Bumetanide |
|
Diuretics; Sodium Potassium Chloride Symporter Inhibitors; Cardiovascular System; Sulfonamides, Plain; High-Ceiling Diuretics; High-Ceiling Diuretics and Potassium-Sparing Agents; | For the treatment of edema associated with congestive heart failure, hepatic and renal disease including the nephrotic syndrome. |
| FDBD00749 | Dienestrol |
|
Estrogens, Non-Steroidal; Estrogens; Sex Hormones and Modulators of the Genital System; Genito Urinary System and Sex Hormones; Synthetic Estrogens, Plain; | For use in the treatment of atrophic vaginitis and kraurosis vulvae. |
| FDBD00782 | Phenoxybenzamine |
|
Antihypertensive Agents; Vasodilator Agents; Adrenergic alpha-1 Receptor Antagonists; Adrenergic alpha-Antagonists; Cardiovascular System; Peripheral Vasodilators; CYP3A4 Inhibitors; | For the treatment of phaeochromocytoma (malignant), benign prostatic hypertrophy and malignant essential hypertension. |
| FDBD00793 | Salmeterol |
|
Sympathomimetics; Adrenergic beta-2 Receptor Agonists; Bronchodilator Agents; Respiratory System; Drugs for Obstructive Airway Diseases; Selective Beta-2-Adrenoreceptor Agonists; Adrenergics, Inhalants; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C8 Inducers; CYP3A4 Inhibitors; Beta2 Agonists; | For the treatment of asthma and chronic obstructive pulmonary disease (COPD). |
| FDBD00827 | Ezetimibe |
|
Anticholesteremic Agents; Cholesterol Absorption Inhibitors; Lipid Modifying Agents, Plain; Lipid Modifying Agents; Cardiovascular System; CYP3A4 Inhibitors; | For use as adjunctive therapy to diet for the reduction of elevated total-C, LDL-C, and Apo B in patients with primary (heterozygous familial and non-familial) hypercholesterolemia. |
261 ,
27
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ai7_ligand.mol2 | 1ai7 | 1 | -6.84 | c1(ccccc1)O | 8 |
| 1zaf_ligand_frag_1.mol2 | 1zaf | 1 | -6.84 | c1ccc(cc1)O | 7 |
| 2fme_ligand_frag_1.mol2 | 2fme | 1 | -6.84 | c1c(cccc1)O | 7 |
| 1ai6_ligand_frag_1.mol2 | 1ai6 | 1 | -6.83 | c1ccc(cc1)O | 7 |
| 1u9e_ligand_frag_1.mol2 | 1u9e | 1 | -6.83 | c1ccc(cc1)O | 7 |
| 1x78_ligand_frag_2.mol2 | 1x78 | 1 | -6.83 | c1ccc(cc1)O | 7 |
| 1x7r_ligand_frag_1.mol2 | 1x7r | 1 | -6.83 | c1ccc(cc1)O | 7 |
| 2nv7_ligand_frag_1.mol2 | 2nv7 | 1 | -6.83 | c1ccc(cc1)O | 7 |
| 2p7g_ligand_frag_2.mol2 | 2p7g | 1 | -6.83 | c1ccc(cc1)O | 7 |
| 1a0q_ligand_1_8.mol2 | 1a0q | 1 | -6.82 | c1c(cccc1)O | 7 |
1122 ,
113
