Common name
(3S)-butane-1,3-diol
IUPAC name
(3S)-butane-1,3-diol
SMILES
C(C(O)C)CO
Common name
(3S)-butane-1,3-diol
IUPAC name
(3S)-butane-1,3-diol
SMILES
C(C(O)C)CO
INCHI
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1
FORMULA
C4H10O2
Common name
(3S)-butane-1,3-diol
IUPAC name
(3S)-butane-1,3-diol
Molecular weight
90.121
clogP
-0.191
clogS
0.122
Frequency
0.0003
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
40.46
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00007 | Octreotide |
|
Antineoplastic Agents, Hormonal; Gastrointestinal Agents; Hormone Replacement Agents; Pituitary and Hypothalamic Hormones and Analogues; Systemic Hormonal Preparations, Excl. Sex Hormones and Insulins; Hypothalamic Hormones; Somatostatin and Analogues; | For treatment of acromegaly and reduction of side effects from cancer chemotherapy. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cdb_ligand_3_164.mol2 | 3cdb | 1 | -6.04 | C[C@H](CCO)O | 6 |
| 3cd5_ligand_3_64.mol2 | 3cd5 | 1 | -6.03 | [C@H](O)(CCO)C | 6 |
| 3cda_ligand_3_156.mol2 | 3cda | 1 | -6.02 | C[C@H](CCO)O | 6 |
| 2q6b_ligand_3_68.mol2 | 2q6b | 1 | -6.01 | C([C@H](O)C)CO | 6 |
| 2q6c_ligand_3_74.mol2 | 2q6c | 1 | -6.01 | [C@@H](O)(C)CCO | 6 |
| 3cct_ligand_3_100.mol2 | 3cct | 1 | -6.00 | C(CO)[C@@H](C)O | 6 |
| 2q1l_ligand_3_100.mol2 | 2q1l | 1 | -5.99 | C(O)C[C@H](O)C | 6 |
| 3cd7_ligand_3_100.mol2 | 3cd7 | 1 | -5.99 | C(O)C[C@@H](C)O | 6 |
| 3bgl_ligand_3_100.mol2 | 3bgl | 1 | -5.98 | [C@@H](O)(C)CCO | 6 |
299 ,
30
