| IPAD-DB ID | D01401 |
| Name | Tetracycline |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 2 H 2 4 N 2 O 8 |
| Molecular Weight | 444.4 g/mol |
| IUPAC Name | (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide |
| InChI | InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 |
| InChIKey | NWXMGUDVXFXRIG-WESIUVDSSA-N |
| Canonical SMILES | CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O |
| PubChem CID | 54675776 |
| DrugBank Accession Number | DB00759 |
| CAS Registry Number | 60-54-8 |
| Ki | |
| EC50 | |
| IC50 | |
| Inhibition | |
| Toxicity | |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ42 Fibril |
| Effects | |
| Research Models | Molecular Docking |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 444.43 |
| Hac(Computed by SwissADME) | 32 |
| Volume(Computed by ADMETlab 2.0) | 426.066 |
| Density(Computed by ADMETlab 2.0) | 1.042 |
| nRing(Computed by ADMETlab 2.0) | 4 |
| MaxRing(Computed by ADMETlab 2.0) | 4 |
| nHet(Computed by ADMETlab 2.0) | 10 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 26 |
| Flexibility(Computed by ADMETlab 2.0) | 0.077 |
| Stero Centers(Computed by ADMETlab 2.0) | 7 |
| LogS(Computed by ADMETlab 2.0) | -1.46 |
| LogD(Computed by ADMETlab 2.0) | -0.059 |
| logP(Computed by ADMETlab 2.0) | 0.434 |
| TPSA(Computed by SwissADME) | 181.62 |
| Hbond Acceptor(Computed by SwissADME) | 9 |
| Hbond Donor(Computed by SwissADME) | 6 |
| Rotatable Bonds(Computed by SwissADME) | 2 |
| GI Absorption(Computed by SwissADME) | Low |
| 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) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -8.83 |
| Lipinski(Computed by SwissADME) | 1 |
| Ghose(Computed by SwissADME) | 1 |
| Veber(Computed by SwissADME) | 1 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 2 |
| Bioavailability Score(Computed by SwissADME) | 0.11 |