| Phytochemical Name : Huajiaosimuline |
| PCNDIDH0060 |
| Pubchem CID : 5318093 |
| Molecular formula: C20H23NO3 |
| Canonical SMILES : CC(C)C(=O)CCC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C |
Synonymes : Huajiaosimuline|DTXSID801132016|2,6-dimethyl-2-(4-methyl-3-oxopentyl)-2H,5H,6H-pyrano[3,2-c]quinolin-5-one|5H-Pyrano[3,2-c]quinolin-5-one, 2,6-dihydro-2,6-dimethyl-2-(4-methyl-3-oxopentyl)-|155416-21-0 |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 3.530 |
| Log Po/w (XLOGP3) : 2.860 |
| Log Po/w (WLOGP) : 3.600 |
| Log Po/w (MLOGP) : 2.890 |
| Log Po/w (SILICOS-IT) : 4.170 |
| Consensus Log Po/w : 3.410 |