| IPAD-DB ID | D01405 |
| Name | Oxytetracycline |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 2 H 2 4 N 2 O 9 |
| Molecular Weight | 460.4 g/mol |
| IUPAC Name | (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide |
| InChI | InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 |
| InChIKey | OWFJMIVZYSDULZ-PXOLEDIWSA-N |
| Canonical SMILES | CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O |
| PubChem CID | 54675779 |
| DrugBank Accession Number | DB00595 |
| CAS Registry Number | 79-57-2 |
| Ki | |
| EC50 | |
| IC50 | |
| Inhibition | |
| Toxicity | |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ42 |
| Effects | |
| Research Models | Molecular docking |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 460.43 |
| Hac(Computed by SwissADME) | 33 |
| Volume(Computed by ADMETlab 2.0) | 434.856 |
| Density(Computed by ADMETlab 2.0) | 1.058 |
| nRing(Computed by ADMETlab 2.0) | 4 |
| MaxRing(Computed by ADMETlab 2.0) | 4 |
| nHet(Computed by ADMETlab 2.0) | 11 |
| 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) | 8 |
| LogS(Computed by ADMETlab 2.0) | -0.913 |
| LogD(Computed by ADMETlab 2.0) | -0.129 |
| logP(Computed by ADMETlab 2.0) | -0.224 |
| TPSA(Computed by SwissADME) | 201.85 |
| Hbond Acceptor(Computed by SwissADME) | 10 |
| Hbond Donor(Computed by SwissADME) | 7 |
| 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) | -9.62 |
| Lipinski(Computed by SwissADME) | 2 |
| 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 |