| Phytochemical Name : Barbituric acid, 5-allyl-5-(1-methylbutyl)-, (S)-(-)- |
| PCNDIDB0012 |
| Pubchem CID : 30019 |
| Molecular formula: C12H18N2O3 |
| Canonical SMILES : CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C |
Synonymes : S(-)-Secobarbital|Secobarbital, (-)-|R-(+)-Secobarbital|BARBITURIC ACID, 5-ALLYL-5-(1-METHYLBUTYL)-, (S)-(-)-|UNII-FG3SCI1960|FG3SCI1960|20224-45-7|DTXSID2048874|S(-)-5-Allyl-5-(1-methylbutyl)-barbituric acid|2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylbutyl)-5-(2-propenyl)-, (S)-|Quinal barbitone|(S)-secobarbital|NCGC00247331-02|NCGC00247712-01|(?)-Secobarbital|(S)-(-)-Secobarbital|(-)-SECOBARBITAL|SCHEMBL80735|SECOBARBITAL, (S)-|MLS002320681|(S)-(-)-SECONAL|CHEMBL2144731|DTXCID2028800|HMS2272L06|Tox21_112868|5-[(2S)-pentan-2-yl]-5-prop-2-enyl-1,3-diazinane-2,4,6-trione|NCGC00247331-01|LS-23759|SMR001338827|CAS-22328-94-5|(S)-5-ALLYL-5-(2'-PENTYL)BARBITURIC ACID|Q27277973|5-(1-Methylbutyl)-5-propenylbarbituric acid (quinal barbitone)|2,4,6(1H,3H,5H)-PYRIMIDINETRIONE, 5-((1S)-1-METHYLBUTYL)-5-(2-PROPEN-1-YL)-|2,4,6(1H,3H,5H)-PYRIMIDINETRIONE, 5-((1S)-1-METHYLBUTYL)-5-(2-PROPENYL)- |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 1.730 |
| Log Po/w (XLOGP3) : 1.970 |
| Log Po/w (WLOGP) : 0.590 |
| Log Po/w (MLOGP) : 1.120 |
| Log Po/w (SILICOS-IT) : 2.080 |
| Consensus Log Po/w : 1.500 |