Common name
(3R)-pentane-1,3-diol
IUPAC name
(3R)-pentane-1,3-diol
SMILES
C(O)CC(O)CC
Common name
(3R)-pentane-1,3-diol
IUPAC name
(3R)-pentane-1,3-diol
SMILES
C(O)CC(O)CC
INCHI
InChI=1S/C5H12O2/c1-2-5(7)3-4-6/h5-7H,2-4H2,1H3/t5-/m1/s1
FORMULA
C5H12O2
Common name
(3R)-pentane-1,3-diol
IUPAC name
(3R)-pentane-1,3-diol
Molecular weight
104.148
clogP
0.199
clogS
-0.308
Frequency
0.0007
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
40.46
Number of Rings
0
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00064 | Pravastatin |
|
Anticholesteremic Agents; Hydroxymethylglutaryl-CoA Reductase Inhibitors; HMG CoA Reductase Inhibitors; Lipid Modifying Agents, Plain; Lipid Modifying Agents; Cardiovascular System; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of hypercholesterolemia and to reduce the risk of cardiovascular disease. |
| FDBD00927 | Atorvastatin |
|
Anticholesteremic Agents; Hydroxymethylglutaryl-CoA Reductase Inhibitors; Dipeptidyl-Peptidase IV Inhibitors; HMG CoA Reductase Inhibitors; Lipid Modifying Agents, Plain; Lipid Modifying Agents; Cardiovascular System; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 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); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cd5_ligand_4_91.mol2 | 3cd5 | 1 | -6.10 | C(O)C[C@H](O)CC | 7 |
| 3cdb_ligand_4_369.mol2 | 3cdb | 1 | -6.07 | C([C@H](CCO)O)C | 7 |
| 2q6c_ligand_4_101.mol2 | 2q6c | 1 | -6.03 | C(O)C[C@H](O)CC | 7 |
| 3cda_ligand_4_316.mol2 | 3cda | 1 | -6.02 | C([C@H](CCO)O)C | 7 |
| 3cct_ligand_4_175.mol2 | 3cct | 1 | -6.01 | C(CO)[C@@H](CC)O | 7 |
| 2q6b_ligand_4_111.mol2 | 2q6b | 1 | -6.00 | C(O)C[C@H](O)CC | 7 |
| 2q1l_ligand_4_175.mol2 | 2q1l | 1 | -5.98 | CC[C@H](CCO)O | 7 |
| 2r4f_ligand_4_175.mol2 | 2r4f | 1 | -5.98 | [C@@H](O)(CC)CCO | 7 |
| 3bgl_ligand_4_175.mol2 | 3bgl | 1 | -5.98 | [C@@H](O)(CC)CCO | 7 |
| 3cd7_ligand_4_175.mol2 | 3cd7 | 1 | -5.98 | C(C)[C@H](CCO)O | 7 |
157 ,
16
