| IPAD-DB ID | S01210 |
| Name | Naphthalenediol |
| Category | Synthetic compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 0 H 8 O 2 |
| Molecular Weight | 160.17 g/mol |
| IUPAC Name | naphthalene-1, 3-diol |
| InChI | InChI=1S/C10H8O2/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6, 11-12H |
| InChIKey | XOOMNEFVDUTJPP-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C2C(=C1)C=C(C=C2O)O |
| PubChem CID | 8601 |
| DrugBank Accession Number | - |
| CAS Registry Number | 132-86-5 |
| 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) | 160.17 |
| Hac(Computed by SwissADME) | 12 |
| Volume(Computed by ADMETlab 2.0) | 168.802 |
| Density(Computed by ADMETlab 2.0) | 0.948 |
| nRing(Computed by ADMETlab 2.0) | 2 |
| MaxRing(Computed by ADMETlab 2.0) | 10 |
| nHet(Computed by ADMETlab 2.0) | 2 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 11 |
| Flexibility(Computed by ADMETlab 2.0) | 0 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -2.357 |
| LogD(Computed by ADMETlab 2.0) | 2.549 |
| logP(Computed by ADMETlab 2.0) | 2.406 |
| TPSA(Computed by SwissADME) | 40.46 |
| Hbond Acceptor(Computed by SwissADME) | 2 |
| Hbond Donor(Computed by SwissADME) | 2 |
| 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) | No |
| CYP1A2 Inhibitor(Computed by SwissADME) | Yes |
| 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) | -5.88 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |