| IPAD-DB ID | S01213 |
| Name | Menadione |
| Category | Synthetic compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 1 H 8 O 2 |
| Molecular Weight | 172.18g/mol |
| IUPAC Name | 2-methylnaphthalene-1, 4-dione |
| InChI | InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H, 1H3 |
| InChIKey | MJVAVZPDRWSRRC-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(=O)C2=CC=CC=C2C1=O |
| PubChem CID | 4055 |
| DrugBank Accession Number | DB00170 |
| CAS Registry Number | 58-27-5 |
| Molecular Weight(Computed by SwissADME) | 172.18 |
| Hac(Computed by SwissADME) | 13 |
| Volume(Computed by ADMETlab 2.0) | 183.461 |
| Density(Computed by ADMETlab 2.0) | 0.938 |
| 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) | 13 |
| Flexibility(Computed by ADMETlab 2.0) | 0 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -3.221 |
| LogD(Computed by ADMETlab 2.0) | 1.966 |
| logP(Computed by ADMETlab 2.0) | 2.196 |
| TPSA(Computed by SwissADME) | 34.14 |
| Hbond Acceptor(Computed by SwissADME) | 2 |
| Hbond Donor(Computed by SwissADME) | 0 |
| 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) | -5.79 |
| 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 |