| IPAD-DB ID | S01211 |
| Name | 1, 5-naphthalenedisulfonic acid |
| Category | Synthetic compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 0 H 8 O 6 S 2 |
| Molecular Weight | 288.3 g/mol |
| IUPAC Name | naphthalene-1, 5-disulfonic acid |
| InChI | InChI=1S/C10H8O6S2/c11-17(12, 13)9-5-1-3-7-8(9)4-2-6-10(7)18(14, 15)16/h1-6H, (H, 11, 12, 13)(H, 14, 15, 16) |
| InChIKey | XTEGVFVZDVNBPF-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O |
| PubChem CID | 6666 |
| DrugBank Accession Number | - |
| CAS Registry Number | 81-04--9 |
| Ki | - |
| EC50 | |
| IC50 | |
| Inhibition | |
| Toxicity | |
| ROS(reactive oxygen species) | |
| Metal Chelating | |
| BBB(blood-brain barrier) | |
| Target Protein | IAPP |
| Effects | Inhibited amyloid fibril formation |
| Research Models | |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 288.3 |
| Hac(Computed by SwissADME) | 18 |
| Volume(Computed by ADMETlab 2.0) | 240.981 |
| Density(Computed by ADMETlab 2.0) | 1.195 |
| nRing(Computed by ADMETlab 2.0) | 2 |
| MaxRing(Computed by ADMETlab 2.0) | 10 |
| nHet(Computed by ADMETlab 2.0) | 8 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 15 |
| Flexibility(Computed by ADMETlab 2.0) | 0.133 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | 0.077 |
| LogD(Computed by ADMETlab 2.0) | -0.339 |
| logP(Computed by ADMETlab 2.0) | -1.734 |
| TPSA(Computed by SwissADME) | 125.5 |
| Hbond Acceptor(Computed by SwissADME) | 6 |
| Hbond Donor(Computed by SwissADME) | 2 |
| Rotatable Bonds(Computed by SwissADME) | 2 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | No |
| 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) | -8.82 |
| 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) | 0.56 |