Common name
4-methylpentan-1-ol
IUPAC name
4-methylpentan-1-ol
SMILES
C(O)CCC(C)C
Common name
4-methylpentan-1-ol
IUPAC name
4-methylpentan-1-ol
SMILES
C(O)CCC(C)C
INCHI
InChI=1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3
FORMULA
C6H14O
Common name
4-methylpentan-1-ol
IUPAC name
4-methylpentan-1-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 |
|---|---|---|---|---|
| FDBD00648 | Marimastat |
|
Enzyme Inhibitors; | For the treatment of various cancers. |
| FDBD01633 | Aliskiren |
|
Cardiovascular System; Agents Acting on the Renin-Angiotensin System; Renin-Inhibitors; CYP3A4 Inhibitors; | For the treatment of hypertension, to lower blood pressure. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1fbm_ligand_4_14.mol2 | 1fbm | 1 | -6.40 | C(O)C[C@@H](C)CC | 7 |
| 2p4j_ligand_3_342.mol2 | 2p4j | 1 | -6.39 | C(C(C)C)CCO | 7 |
| 4trw_ligand_3_934.mol2 | 4trw | 1 | -6.36 | C(O)CCC(C)C | 7 |
| 4f7n_ligand_4_20.mol2 | 4f7n | 1 | -6.35 | C(O)CCCC | 6 |
| 2g94_ligand_3_652.mol2 | 2g94 | 1 | -6.27 | C(CO)CC(C)C | 7 |
| 1ym4_ligand_3_123.mol2 | 1ym4 | 1 | -6.26 | C(C)(C)CCCO | 7 |
| 3egt_ligand_5_456.mol2 | 3egt | 1 | -6.23 | C(CCCO)C | 6 |
139 ,
14
