| IPAD-DB ID | C00996 |
| Name | Lycorine |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 6 H 1 7 N O 4 |
| Molecular Weight | 287.31g/mol |
| IUPAC Name | (1S, 17S, 18S, 19S)-5, 7-dioxa-12-azapentacyclo[10.6.1.02, 10.04, 8.015, 19]nonadeca-2, 4(8), 9, 15-tetraene-17, 18-diol |
| InChI | InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5, 11, 14-16, 18-19H, 1-2, 6-7H2/t11-, 14-, 15+, 16+/m0/s1 |
| InChIKey | XGVJWXAYKUHDOO-DANNLKNASA-N |
| Canonical SMILES | C1CN2CC3=CC4=C(C=C3C5C2C1=CC(C5O)O)OCO4 |
| PubChem CID | 72378 |
| DrugBank Accession Number | - |
| CAS Registry Number | 476-28-8 |
| Molecular Weight(Computed by SwissADME) | 287.31 |
| Hac(Computed by SwissADME) | 21 |
| Volume(Computed by ADMETlab 2.0) | 278.122 |
| Density(Computed by ADMETlab 2.0) | 1.032 |
| nRing(Computed by ADMETlab 2.0) | 5 |
| MaxRing(Computed by ADMETlab 2.0) | 18 |
| nHet(Computed by ADMETlab 2.0) | 5 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 23 |
| Flexibility(Computed by ADMETlab 2.0) | 0 |
| Stero Centers(Computed by ADMETlab 2.0) | 4 |
| LogS(Computed by ADMETlab 2.0) | -2.105 |
| LogD(Computed by ADMETlab 2.0) | 1.215 |
| logP(Computed by ADMETlab 2.0) | 0.828 |
| TPSA(Computed by SwissADME) | 62.16 |
| Hbond Acceptor(Computed by SwissADME) | 5 |
| Hbond Donor(Computed by SwissADME) | 2 |
| Rotatable Bonds(Computed by SwissADME) | 0 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | Yes |
| CYP1A2 Inhibitor(Computed by SwissADME) | No |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | No |
| CYP2D6 Inhibitor(Computed by SwissADME) | Yes |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -8.07 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 0 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |