Common name
(3S)-pent-4-ene-1,3-diol
IUPAC name
(3S)-pent-4-ene-1,3-diol
SMILES
C(C(O)C=C)CO
Common name
(3S)-pent-4-ene-1,3-diol
IUPAC name
(3S)-pent-4-ene-1,3-diol
SMILES
C(C(O)C=C)CO
INCHI
InChI=1S/C5H10O2/c1-2-5(7)3-4-6/h2,5-7H,1,3-4H2/t5-/m1/s1
FORMULA
C5H10O2
Common name
(3S)-pent-4-ene-1,3-diol
IUPAC name
(3S)-pent-4-ene-1,3-diol
Molecular weight
102.132
clogP
0.190
clogS
0.041
Frequency
0.0010
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 |
|---|---|---|---|---|
| FDBD00945 | Fluvastatin |
|
Anticholesteremic Agents; Hydroxymethylglutaryl-CoA Reductase Inhibitors; HMG CoA Reductase Inhibitors; Lipid Modifying Agents, Plain; Lipid Modifying Agents; Cardiovascular System; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; 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; | To be used as an adjunct to dietary therapy to prevent cardiovascular events. May be used as secondary prevention in patients with coronary heart disease (CHD) to reduce the risk of requiring coronary revascularization procedures, for reducing progression of coronary atherosclerosis in hypercholesterolemic patients with CHD, and for the treatment of primary hypercholesterolemia and mixed dyslidipidemia. |
| FDBD00948 | Rosuvastatin |
|
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 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP3A4 Inhibitors; | Used as an adjunct to dietary therapy to treat primary hyperlipidemia (heterozygous familial and nonfamilial), mixed dyslipidemia and hypertriglyceridemia. Also indicated for homozygous familial hypercholesterolemia as an adjunct to other lipid-lowering therapies or when other such therapies are not available. Furthermore, it is used to slow the progression of atherosclerosis and for primary prevention of cardiovascular disease. |
| FDBD01543 | Pitavastatin |
|
Hydroxymethylglutaryl-CoA Reductase Inhibitors; Hypolipidemic Agents; 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; | Pitavastatin is used to lower serum levels of total cholesterol, LDL-C, apolipoprotein B, and triglycerides, and raise levels of HDL-C for the treatment of dyslipidemia. |
3 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ewp_ligand_3_85.mol2 | 2ewp | 0.857143 | -5.83 | C(CO)CC=C | 6 |
| 1k6v_ligand_3_186.mol2 | 1k6v | 0.857143 | -5.56 | C(O)CCC=C | 6 |
| 5a0e_ligand_3_687.mol2 | 5a0e | 0.857143 | -5.02 | C(=C)C[C@H](CO)C | 7 |
| 1k6v_ligand_4_426.mol2 | 1k6v | 0.75 | -5.91 | [C@H](O)(CCC=C)C | 7 |
| 2fxu_ligand_1_16.mol2 | 2fxu | 0.714286 | -5.56 | [C@H](O)(C)C(=C)C | 6 |
| 1s19_ligand_2_5.mol2 | 1s19 | 0.705882 | -6.35 | C1(CC1)[C@@H](C=C)O | 7 |
| 2zmj_ligand_3_4.mol2 | 2zmj | 0.666667 | -5.93 | C(C=C)[C@@H](O)C | 6 |
| 4jkw_ligand_3_1.mol2 | 4jkw | 0.666667 | -5.56 | C(O)CC(=C)C | 6 |
| 1biw_ligand_5_681.mol2 | 1biw | 0.666667 | -5.48 | C(=C\C)/CCCO | 7 |
423 ,
43
