Common name
N-[(1S)-1-(hydroxymethyl)propyl]formamide
IUPAC name
N-[(1S)-1-(hydroxymethyl)propyl]formamide
SMILES
C(C)C(NC=O)CO
Common name
N-[(1S)-1-(hydroxymethyl)propyl]formamide
IUPAC name
N-[(1S)-1-(hydroxymethyl)propyl]formamide
SMILES
C(C)C(NC=O)CO
INCHI
InChI=1S/C5H11NO2/c1-2-5(3-7)6-4-8/h4-5,7H,2-3H2,1H3,(H,6,8)/t5-/m0/s1
FORMULA
C5H11NO2
Common name
N-[(1S)-1-(hydroxymethyl)propyl]formamide
IUPAC name
N-[(1S)-1-(hydroxymethyl)propyl]formamide
Molecular weight
117.146
clogP
-0.149
clogS
-0.498
Frequency
0.0003
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
49.33
Number of Rings
0
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00237 | Methylergometrine |
|
Oxytocics; Genito Urinary System and Sex Hormones; Uterotonics; Ergot Alkaloids; CYP3A4 Inhibitors; | For the prevention and control of excessive bleeding following vaginal childbirth. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1eat_ligand_3_15.mol2 | 1eat | 1 | -6.23 | C(=O)N[C@H](CO)C(C)C | 9 |
| 1eas_ligand_3_15.mol2 | 1eas | 1 | -6.19 | C(=O)N[C@@H](C(C)C)CO | 9 |
| 4est_ligand_3_109.mol2 | 4est | 1 | -6.08 | [C@@H](CO)(C(C)C)NC=O | 9 |
| 2xe4_ligand_4_3045.mol2 | 2xe4 | 1 | -6.04 | C(C)[C@@H](CO)NC=O | 8 |
| 1w14_ligand_4_986.mol2 | 1w14 | 1 | -5.87 | C(=O)N[C@H](CO)CC | 8 |
| 1zom_ligand_4_120.mol2 | 1zom | 1 | -5.79 | [C@H](CO)(NC=O)CC | 8 |
| 4jzd_ligand_3_55.mol2 | 4jzd | 1 | -5.79 | C(=O)N[C@H](CO)C(C)(C)C | 10 |
| 1doj_ligand_4_460.mol2 | 1doj | 1 | -5.77 | CC[C@H](NC=O)CO | 8 |
| 1jrs_ligand_4_986.mol2 | 1jrs | 1 | -5.76 | CC[C@@H](CO)NC=O | 8 |
| 1a2c_ligand_4_986.mol2 | 1a2c | 1 | -5.75 | O=CN[C@@H](CC)CO | 8 |
126 ,
13
