Common name
pentane
IUPAC name
pentane
SMILES
CCCCC
Common name
pentane
IUPAC name
pentane
SMILES
CCCCC
INCHI
InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
FORMULA
C5H12
Common name
pentane
IUPAC name
pentane
Molecular weight
72.149
clogP
1.336
clogS
-1.729
Frequency
0.0316
HBond Acceptor
0
HBond Donor
0
Total PolarSurface Area
0
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00574 | Ibandronate |
|
Bone Density Conservation Agents; Antihypocalcemic Agents; Antiresorptives; Bisphosphonates; Musculo-Skeletal System; Drugs Affecting Bone Structure and Mineralization; Drugs for Treatment of Bone Diseases; | For the treatment and prevention of osteoporosis in postmenopausal women. |
| FDBD00602 | Pentamidine |
|
Antifungal Agents; Antiprotozoal Agents; Trypanocidal Agents; Antiparasitic Products, Insecticides and Repellents; Agents Against Protozoal Diseases; Agents Against Leishmaniasis and Trypanosomiasis; Aromatic Diamidines; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of pneumonia due to . |
| FDBD00633 | Alprostadil |
|
Platelet Aggregation Inhibitors; Vasodilator Agents; Prostaglandins; Genito Urinary System and Sex Hormones; Cardiovascular System; Drugs Used in Erectile Dysfunction; Cardiac Therapy; Urological Agents; | For palliative, not definitive, therapy to temporarily maintain the patency of the ductus arteriosus until corrective or palliative surgery can be performed in neonates who have congenital heart defects and who depend upon the patent ductus for survival. Also for the treatment of erectile dysfunction due to neurogenic, vasculogenic, psychogenic, or mixed etiology. |
| FDBD00677 | Sodium lauryl sulfate |
|
Surface-Active Agents; | SLS is used as a surfactant in shampoos and toothpastes. SLS also has microbicidal activities against both enveloped (Herpes simplex viruses, HIV-1, Semliki Forest virus) and nonenveloped (papillomaviruses, reovirus, rotavirus and poliovirus) viruses, although it has not been approved for this use. |
| FDBD00774 | Dinoprostone |
|
For the termination of pregnancy during the second trimester (from the 12th through the 20th gestational week as calculated from the first day of the last normal menstrual period), as well as for evacuation of the uterine contents in the management of missed abortion or intrauterine fetal death up to 28 weeks of gestational age as calculated from the first day of the last normal menstrual period. Also used in the management of nonmetastatic gestational trophoblastic disease (benign hydatidiform mole). Other indications include improving the cervical inducibility (cervical ; | |
| FDBD00785 | Misoprostol |
|
Indicated for the treatment of ulceration (duodenal, gastric and NSAID induced) and prophylaxis for NSAID induced ulceration. | |
| 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). |
| FDBD00796 | Hexafluronium |
|
Neuromuscular Agents; Musculo-Skeletal System; Muscle Relaxants; Muscle Relaxants, Peripherally Acting Agents; | Used as an adjunct with succinylcholine (or suxamethonium chloride) to prolong muscle relaxation and to prevent succinylcholine-induced muscle fasciculations. |
| FDBD00799 | Demecarium |
|
Parasympathomimetics; Cholinergic Agents; Ophthalmologicals; Sensory Organs; Antiglaucoma Preparations and Miotics; | For the topical treatment of chronic open-angle glaucoma. |
| FDBD00802 | Fulvestrant |
|
Antineoplastic Agents; Antineoplastic Agents, Hormonal; Estrogen Antagonists; Antineoplastic and Immunomodulating Agents; Endocrine Therapy; Hormone Antagonists and Related Agents; Anti-Estrogens; CYP3A4 Inhibitors; Estrogen Receptor Antagonists; | For the treatment of hormone receptor positive metastatic breast cancer in postmenopausal women with disease progression following anti-estrogen therapy. |
92 ,
10
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mga_ligand_2_0.mol2 | 4mga | 1 | -6.98 | C(C(C)(C)C)C(C)C | 8 |
| 1ikt_ligand_2_0.mol2 | 1ikt | 1 | -6.97 | C(C)(C)CC(C)(C)C | 8 |
| 2yiu_ligand_4_296.mol2 | 2yiu | 1 | -6.87 | C(C)(C)CC(C)C | 7 |
| 3hy5_ligand_3_31.mol2 | 3hy5 | 1 | -6.74 | CC(C)CCC | 6 |
| 1gt3_ligand_3_0.mol2 | 1gt3 | 1 | -6.73 | CCC(C)CC | 6 |
| 4u82_ligand_4_680.mol2 | 4u82 | 1 | -6.69 | CCCC(C)C | 6 |
| 5d1r_ligand_3_64.mol2 | 5d1r | 1 | -6.67 | CCCCC | 5 |
| 2igx_ligand_3_100.mol2 | 2igx | 1 | -6.63 | CCCCC | 5 |
| 2yiu_ligand_3_130.mol2 | 2yiu | 1 | -6.61 | C(C)(C)CCC | 6 |
| 2vcg_ligand_4_205.mol2 | 2vcg | 1 | -6.59 | C(C)CCC | 5 |
1224 ,
123
