| IPAD-DB ID | D00074 |
| Name | Tobramycin |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 8 H 3 7 N 5 O 9 |
| Molecular Weight | 467.5 g/mol |
| IUPAC Name | (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol |
| InChI | InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 |
| InChIKey | NLVFBUXFDBBNBW-PBSUHMDJSA-N |
| Canonical SMILES | C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(CC(C(O3)CN)O)N)N |
| PubChem CID | 36294 |
| DrugBank Accession Number | DB00684 |
| CAS Registry Number | 32986-56-4 |
| 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) | 467.51 |
| Hac(Computed by SwissADME) | 32 |
| Volume(Computed by ADMETlab 2.0) | 428.311 |
| Density(Computed by ADMETlab 2.0) | 1.091 |
| nRing(Computed by ADMETlab 2.0) | 3 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 14 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 18 |
| Flexibility(Computed by ADMETlab 2.0) | 0.333 |
| Stero Centers(Computed by ADMETlab 2.0) | 14 |
| LogS(Computed by ADMETlab 2.0) | 0.286 |
| LogD(Computed by ADMETlab 2.0) | -3.923 |
| logP(Computed by ADMETlab 2.0) | -4.419 |
| TPSA(Computed by SwissADME) | 268.17 |
| Hbond Acceptor(Computed by SwissADME) | 14 |
| Hbond Donor(Computed by SwissADME) | 10 |
| Rotatable Bonds(Computed by SwissADME) | 6 |
| 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) | -13.58 |
| Lipinski(Computed by SwissADME) | 2 |
| Ghose(Computed by SwissADME) | 1 |
| Veber(Computed by SwissADME) | 1 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 4 |
| Bioavailability Score(Computed by SwissADME) | 0.17 |