Common name
(3S)-4-methylpent-1-en-3-ol
IUPAC name
(3S)-4-methylpent-1-en-3-ol
SMILES
CC(C)C(O)C=C
Common name
(3S)-4-methylpent-1-en-3-ol
IUPAC name
(3S)-4-methylpent-1-en-3-ol
SMILES
CC(C)C(O)C=C
INCHI
InChI=1S/C6H12O/c1-4-6(7)5(2)3/h4-7H,1H2,2-3H3/t6-/m1/s1
FORMULA
C6H12O
Common name
(3S)-4-methylpent-1-en-3-ol
IUPAC name
(3S)-4-methylpent-1-en-3-ol
Molecular weight
100.159
clogP
0.928
clogS
-0.544
Frequency
0.0007
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 |
|---|---|---|---|---|
| FDBD00938 | Iloprost |
|
Platelet Aggregation Inhibitors; Vasodilator Agents; Antithrombotic Agents; Blood and Blood Forming Organs; Platelet Aggregation Inhibitors Excl. Heparin; | Used for the treatment of pulmonary arterial hypertension. |
| FDBD01594 | Gemeprost |
|
Prostaglandins; Genito Urinary System and Sex Hormones; Uterotonics; |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2fxu_ligand_1_16.mol2 | 2fxu | 0.909091 | -5.56 | [C@H](O)(C)C(=C)C | 6 |
| 2zmj_ligand_3_4.mol2 | 2zmj | 0.833333 | -5.93 | C(C=C)[C@@H](O)C | 6 |
| 2ewp_ligand_3_85.mol2 | 2ewp | 0.769231 | -5.83 | C(CO)CC=C | 6 |
| 1k6v_ligand_3_186.mol2 | 1k6v | 0.769231 | -5.56 | C(O)CCC=C | 6 |
| 5a0e_ligand_3_687.mol2 | 5a0e | 0.769231 | -5.02 | C(=C)C[C@H](CO)C | 7 |
| 1s19_ligand_2_5.mol2 | 1s19 | 0.733333 | -6.35 | C1(CC1)[C@@H](C=C)O | 7 |
| 3hkw_ligand_2_5.mol2 | 3hkw | 0.727273 | -5.88 | OCC(=C)C | 5 |
| 3hky_ligand_2_5.mol2 | 3hky | 0.727273 | -5.85 | OCC(=C)C | 5 |
| 1o1s_ligand_2_36.mol2 | 1o1s | 0.727273 | -5.62 | C(O)C(=C)C | 5 |
110 ,
12
