| IPAD-DB ID | C00394 |
| Name | Maculine |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 3 H 9 N O 4 |
| Molecular Weight | 243.21g/mol |
| IUPAC Name | 8-methoxy-4, 12, 14-trioxa-2-azatetracyclo[7.7.0.03, 7.011, 15]hexadeca-1(16), 2, 5, 7, 9, 11(15)-hexaene |
| InChI | InChI=1S/C13H9NO4/c1-15-12-7-2-3-16-13(7)14-9-5-11-10(4-8(9)12)17-6-18-11/h2-5H, 6H2, 1H3 |
| InChIKey | VPNYHHBCMOYPCJ-UHFFFAOYSA-N |
| Canonical SMILES | COC1=C2C=COC2=NC3=CC4=C(C=C31)OCO4 |
| PubChem CID | 68232 |
| DrugBank Accession Number | - |
| CAS Registry Number | 524-89-0 |
| Molecular Weight(Computed by SwissADME) | 243.21 |
| Hac(Computed by SwissADME) | 18 |
| Volume(Computed by ADMETlab 2.0) | 229.517 |
| Density(Computed by ADMETlab 2.0) | 1.059 |
| nRing(Computed by ADMETlab 2.0) | 4 |
| MaxRing(Computed by ADMETlab 2.0) | 16 |
| nHet(Computed by ADMETlab 2.0) | 5 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 19 |
| Flexibility(Computed by ADMETlab 2.0) | 0.053 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -4.558 |
| LogD(Computed by ADMETlab 2.0) | 3.225 |
| logP(Computed by ADMETlab 2.0) | 2.72 |
| TPSA(Computed by SwissADME) | 53.72 Ų |
| Hbond Acceptor(Computed by SwissADME) | 5 |
| Hbond Donor(Computed by SwissADME) | 0 |
| Rotatable Bonds(Computed by SwissADME) | 1 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | Yes |
| P-gp Substrate(Computed by SwissADME) | No |
| CYP1A2 Inhibitor(Computed by SwissADME) | Yes |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | Yes |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
| log Kp(Skin Permeation)(Computed by SwissADME) | -5.47 cm/s |
| Lipinski(Computed by SwissADME) | Yes, 0 violation |
| Ghose(Computed by SwissADME) | Yes |
| Veber(Computed by SwissADME) | Yes |
| Egan(Computed by SwissADME) | Yes |
| Muegge(Computed by SwissADME) | Yes |
| Bioavailability Score(Computed by SwissADME) | 0.55 |