Common name
(2R)-pentan-2-ol
IUPAC name
(2R)-pentan-2-ol
SMILES
C(CC)C(C)O
Common name
(2R)-pentan-2-ol
IUPAC name
(2R)-pentan-2-ol
SMILES
C(CC)C(C)O
INCHI
InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3/t5-/m1/s1
FORMULA
C5H12O
Common name
(2R)-pentan-2-ol
IUPAC name
(2R)-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 |
|---|---|---|---|---|
| FDBD00112 | Indinavir |
|
Protease Inhibitors; HIV Protease Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Indinavir is an antiretroviral drug for the treatment of HIV infection. |
| FDBD00256 | Treprostinil |
|
Antithrombins; Anticoagulants; Antihypertensive Agents; Antithrombotic Agents; Blood and Blood Forming Organs; Platelet Aggregation Inhibitors Excl. Heparin; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; | For use as a continuous subcutaneous infusion or intravenous infusion (for those not able to tolerate a subcutaneous infusion) for the treatment of pulmonary arterial hypertension in patients with NYHA Class II-IV symptoms to diminish symptoms associated with exercise. |
| FDBD01105 | Posaconazole |
|
Antifungal Agents; 14-alpha Demethylase Inhibitors; Trypanocidal Agents; Antiinfectives for Systemic Use; Triazole Derivatives; Antimycotics for Systemic Use; CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For prophylaxis of invasive . |
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
