Common name
(3S)-hexan-3-ol
IUPAC name
(3S)-hexan-3-ol
SMILES
C(C)C(CCC)O
Common name
(3S)-hexan-3-ol
IUPAC name
(3S)-hexan-3-ol
SMILES
C(C)C(CCC)O
INCHI
InChI=1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3/t6-/m0/s1
FORMULA
C6H14O
Common name
(3S)-hexan-3-ol
IUPAC name
(3S)-hexan-3-ol
Molecular weight
102.175
clogP
1.107
clogS
-1.267
Frequency
0.0007
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
20.23
Number of Rings
0
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| 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. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1g85_ligand_4_0.mol2 | 1g85 | 1 | -6.56 | [C@@H](O)(CC)CCC | 7 |
| 3a73_ligand_4_327.mol2 | 3a73 | 1 | -6.53 | CC[C@H](CCC)O | 7 |
| 3dzt_ligand_5_1001.mol2 | 3dzt | 1 | -6.49 | CCC[C@@H](O)CC | 7 |
| 2p4j_ligand_4_1337.mol2 | 2p4j | 1 | -6.25 | C(CC)[C@@H](CC)O | 7 |
| 3ixk_ligand_4_3188.mol2 | 3ixk | 1 | -6.24 | CC[C@H](CCC)O | 7 |
155 ,
16
