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 |
|---|---|---|---|---|---|
| 3duy_ligand_4_2934.mol2 | 3duy | 1 | -6.22 | C([C@H](CCC)O)C | 7 |
| 2g94_ligand_4_2731.mol2 | 2g94 | 1 | -6.20 | [C@H](O)(CCC)CC | 7 |
| 4k42_ligand_4_1694.mol2 | 4k42 | 1 | -6.14 | [C@@H](C)([C@@H](O)CC)CC | 8 |
| 1lee_ligand_5_1162.mol2 | 1lee | 1 | -6.13 | [C@H](O)(CCC)CC | 7 |
| 1lf2_ligand_5_1162.mol2 | 1lf2 | 1 | -6.13 | C(C[C@H](O)CC)C | 7 |
| 1fq7_ligand_5_8522.mol2 | 1fq7 | 1 | -6.12 | CC[C@@H](O)CCC | 7 |
| 1fq4_ligand_5_3934.mol2 | 1fq4 | 1 | -6.10 | [C@@H](O)(CCC)CC | 7 |
155 ,
16
