| IPAD-DB ID | C00726 |
| Name | Thymoquinone |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 0 H 1 2 O 2 |
| Molecular Weight | 164.20 g/mol |
| IUPAC Name | 2-methyl-5-propan-2-ylcyclohexa-2, 5-diene-1, 4-dione |
| InChI | InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H, 1-3H3 |
| InChIKey | KEQHJBNSCLWCAE-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(=O)C(=CC1=O)C(C)C |
| PubChem CID | 10281 |
| DrugBank Accession Number | DB16447 |
| CAS Registry Number | 490-91-5 |
| Molecular Weight(Computed by SwissADME) | 164.2 |
| Hac(Computed by SwissADME) | 12 |
| Volume(Computed by ADMETlab 2.0) | 179.994 |
| Density(Computed by ADMETlab 2.0) | 0.912 |
| nRing(Computed by ADMETlab 2.0) | 1 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 2 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 7 |
| Flexibility(Computed by ADMETlab 2.0) | 0.143 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -2.367 |
| LogD(Computed by ADMETlab 2.0) | 2.835 |
| logP(Computed by ADMETlab 2.0) | 3.08 |
| TPSA(Computed by SwissADME) | 34.14 |
| Hbond Acceptor(Computed by SwissADME) | 2 |
| Hbond Donor(Computed by SwissADME) | 0 |
| Rotatable Bonds(Computed by SwissADME) |
| 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) | -5.74 |
| 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 |