Common name
(2S)-pentan-2-ol
IUPAC name
(2S)-pentan-2-ol
SMILES
C(O)(C)CCC
Common name
(2S)-pentan-2-ol
IUPAC name
(2S)-pentan-2-ol
SMILES
C(O)(C)CCC
INCHI
InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3/t5-/m0/s1
FORMULA
C5H12O
Common name
(2S)-pentan-2-ol
IUPAC name
(2S)-pentan-2-ol
Molecular weight
88.148
clogP
0.682
clogS
-0.836
Frequency
0.0010
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
20.23
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00306 | Carboprost Tromethamine |
|
Oxytocics; Abortifacient Agents, Nonsteroidal; Prostaglandins; Genito Urinary System and Sex Hormones; Uterotonics; Tromethamine; | For aborting pregnancy between the 13th and 20th weeks of gestation as calculated from the first day of the last normal menstrual period and in the following conditions related to second trimester abortion: 1. Failure of expulsion of the fetus during the course of treatment by another method; 2. Premature rupture of membranes in intrauterine methods with loss of drug and insufficient or absent uterine activity; 3. Requirement of a repeat intrauterine instillation of drug for expulsion of the fetus; 4. Inadvertent or spontaneous rupture of membranes in the presence of a previable fetus and absence of adequate activity for expulsion. Also for the treatment of postpartum hemorrhage due to uterine atony which has not responded to conventional methods of management. |
| FDBD00376 | Ritonavir |
|
Protease Inhibitors; 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 CYP2C8 Inhibitors; Cytochrome P-450 CYP3A 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); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; Combined Inducers of CYP3A4 and P-glycoprotein; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Indicated in combination with other antiretroviral agents for the treatment of HIV-infection. |
| 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. |
3 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1gt3_ligand_2_5.mol2 | 1gt3 | 1 | -6.76 | C(C(O)(C)C)CC | 7 |
| 1rjk_ligand_2_5.mol2 | 1rjk | 1 | -6.66 | CCCC(O)(C)C | 7 |
| 2o4j_ligand_3_0.mol2 | 2o4j | 1 | -6.65 | CCCC(O)(C)C | 7 |
| 2o4r_ligand_2_2.mol2 | 2o4r | 1 | -6.65 | C(C(O)(C)C)CC | 7 |
| 1db1_ligand_2_5.mol2 | 1db1 | 1 | -6.54 | C(C(O)(C)C)CC | 7 |
| 1v7a_ligand_3_10.mol2 | 1v7a | 1 | -6.39 | C(CC)[C@@H](O)C | 6 |
| 1v79_ligand_3_6.mol2 | 1v79 | 1 | -6.36 | C(CC)[C@@H](O)C | 6 |
| 3dzt_ligand_4_650.mol2 | 3dzt | 1 | -6.32 | CCC[C@@H](O)C | 6 |
296 ,
30
