| IPAD-DB ID | C00374 |
| Name | Vittatine |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 6 H 1 7 N O 3 |
| Molecular Weight | 271.31g/mol |
| IUPAC Name | (1R, 13S, 15S)-5, 7-dioxa-12-azapentacyclo[10.5.2.01, 13.02, 10.04, 8]nonadeca-2, 4(8), 9, 16-tetraen-15-ol |
| InChI | InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2, 5, 7, 11, 15, 18H, 3-4, 6, 8-9H2/t11-, 15+, 16+/m1/s1 |
| InChIKey | RPAORVSEYNOMBR-RLCCDNCMSA-N |
| Canonical SMILES | C1CN2CC3=CC4=C(C=C3C15C2CC(C=C5)O)OCO4 |
| PubChem CID | 443693 |
| DrugBank Accession Number | - |
| CAS Registry Number | 510-69-0 |
| Molecular Weight(Computed by SwissADME) | 271.31 |
| Hac(Computed by SwissADME) | 20 |
| Volume(Computed by ADMETlab 2.0) | 269.332 |
| Density(Computed by ADMETlab 2.0) | 1.007 |
| nRing(Computed by ADMETlab 2.0) | 5 |
| MaxRing(Computed by ADMETlab 2.0) | 14 |
| nHet(Computed by ADMETlab 2.0) | 4 |
| 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) | -1.711 |
| LogD(Computed by ADMETlab 2.0) | 1.097 |
| logP(Computed by ADMETlab 2.0) | 1.327 |
| TPSA(Computed by SwissADME) | 41.93 |
| Hbond Acceptor(Computed by SwissADME) | 4 |
| Hbond Donor(Computed by SwissADME) | 1 |
| Rotatable Bonds(Computed by SwissADME) | 0 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | Yes |
| 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) | -6.74 |
| 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 |