Common name
butane-1,4-diol
IUPAC name
butane-1,4-diol
SMILES
C(CCCO)O
Common name
butane-1,4-diol
IUPAC name
butane-1,4-diol
SMILES
C(CCCO)O
INCHI
InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2
FORMULA
C4H10O2
Common name
butane-1,4-diol
IUPAC name
butane-1,4-diol
Molecular weight
90.121
clogP
-0.020
clogS
-0.252
Frequency
0.0003
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 |
|---|---|---|---|---|
| FDBD00862 | Busulfan |
|
Antineoplastic Agents; Immunosuppressive Agents; Antineoplastic Agents, Alkylating; Alkylating Agents; Myeloablative Agonists; Antineoplastic and Immunomodulating Agents; Alkyl Sulfonates; CYP3A4 Inhibitors; | For use in combination with cyclophosphamide as a conditioning regimen prior to allogeneic hematopoietic progenitor cell transplantation for chronic myelogenous (myeloid, myelocytic, granulocytic) leukemia (FDA has designated busulfan as an orphan drug for this use). It is also used as a component of pretransplant conditioning regimens in patients undergoing bone marrow transplantation for acute myeloid leukemia and nonmalignant diseases. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1esz_ligand_3_28.mol2 | 1esz | 0.875 | -6.36 | C(C)(CCO)C | 6 |
| 1fbm_ligand_3_19.mol2 | 1fbm | 0.875 | -6.22 | C(O)CC(C)C | 6 |
| 4f7n_ligand_3_25.mol2 | 4f7n | 0.875 | -6.13 | C(O)CCC | 5 |
| 1esz_ligand_2_9.mol2 | 1esz | 0.875 | -6.05 | C(C)CCO | 5 |
| 3egt_ligand_4_315.mol2 | 3egt | 0.875 | -5.99 | CCCCO | 5 |
| 4h5e_ligand_3_19.mol2 | 4h5e | 0.875 | -5.99 | OCCC(C)C | 6 |
270 ,
28
