| IPAD-DB ID | C00288 |
| Name | Juglone |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 0 H 6 O 3 |
| Molecular Weight | 174.15g/mol |
| IUPAC Name | 5-hydroxynaphthalene-1, 4-dione |
| InChI | InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5, 12H |
| InChIKey | KQPYUDDGWXQXHS-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC2=C(C(=O)C=CC2=O)C(=C1)O |
| PubChem CID | 3806 |
| DrugBank Accession Number | - |
| CAS Registry Number | 481-39-0 |
| Molecular Weight(Computed by SwissADME) | 174.15 |
| Hac(Computed by SwissADME) | 13 |
| Volume(Computed by ADMETlab 2.0) | 174.955 |
| Density(Computed by ADMETlab 2.0) | 0.995 |
| nRing(Computed by ADMETlab 2.0) | 2 |
| MaxRing(Computed by ADMETlab 2.0) | 10 |
| nHet(Computed by ADMETlab 2.0) | 3 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 13 |
| Flexibility(Computed by ADMETlab 2.0) | 0 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -2.823 |
| LogD(Computed by ADMETlab 2.0) | 1.679 |
| logP(Computed by ADMETlab 2.0) | 1.839 |
| TPSA(Computed by SwissADME) | 54.37 |
| Hbond Acceptor(Computed by SwissADME) | 3 |
| Hbond Donor(Computed by SwissADME) | 1 |
| 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) | 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) | -6 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 1 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |