Common name
(2S)-2-(methylamino)butan-1-ol
IUPAC name
(2S)-2-(methylamino)butan-1-ol
SMILES
N(C(CC)CO)C
Common name
(2S)-2-(methylamino)butan-1-ol
IUPAC name
(2S)-2-(methylamino)butan-1-ol
SMILES
N(C(CC)CO)C
INCHI
InChI=1S/C5H13NO/c1-3-5(4-7)6-2/h5-7H,3-4H2,1-2H3/t5-/m0/s1
FORMULA
C5H13NO
Common name
(2S)-2-(methylamino)butan-1-ol
IUPAC name
(2S)-2-(methylamino)butan-1-ol
Molecular weight
103.163
clogP
0.028
clogS
-0.915
Frequency
0.0003
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
32.26
Number of Rings
0
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00215 | Ethambutol |
|
Antitubercular Agents; Antimycobacterials; Antiinfectives for Systemic Use; Drugs for Treatment of Tuberculosis; | For use, as an adjunct, in the treatment of pulmonary tuberculosis. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2c8x_ligand_4_112.mol2 | 2c8x | 0.933333 | -5.62 | C[NH2+][C@H]([C@H](O)C)C | 7 |
| 2c8w_ligand_4_176.mol2 | 2c8w | 0.933333 | -5.55 | C[C@@H]([C@H](O)C)[NH2+]C | 7 |
| 2wf0_ligand_4_265.mol2 | 2wf0 | 0.823529 | -6.12 | CC[C@@H](C[NH2+]C)O | 7 |
| 2vnm_ligand_4_464.mol2 | 2vnm | 0.823529 | -6.11 | [C@H](O)(CC)C[NH2+]C | 7 |
| 2vnn_ligand_4_179.mol2 | 2vnn | 0.823529 | -6.11 | C[NH2+]C[C@@H](O)CC | 7 |
| 2wez_ligand_4_265.mol2 | 2wez | 0.823529 | -6.09 | C(C)[C@H](O)C[NH2+]C | 7 |
| 2wf1_ligand_4_182.mol2 | 2wf1 | 0.823529 | -6.08 | [NH2+](C[C@H](CC)O)C | 7 |
| 2wf2_ligand_4_141.mol2 | 2wf2 | 0.823529 | -6.08 | C([NH2+]C)[C@H](CC)O | 7 |
103 ,
11
