| IPAD-DB ID | C00471 |
| Name | 3-Hydroxytyrosol |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 8 H 1 0 O 3 |
| Molecular Weight | 154.16g/mol |
| IUPAC Name | 4-(2-hydroxyethyl)benzene-1, 2-diol |
| InChI | InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2, 5, 9-11H, 3-4H2 |
| InChIKey | JUUBCHWRXWPFFH-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=C(C=C1CCO)O)O |
| PubChem CID | 82755 |
| DrugBank Accession Number | - |
| CAS Registry Number | 10597-60-1 |
| Molecular Weight(Computed by SwissADME) | 154.16 |
| Hac(Computed by SwissADME) | 11 |
| Volume(Computed by ADMETlab 2.0) | 156.829 |
| Density(Computed by ADMETlab 2.0) | 0.982 |
| nRing(Computed by ADMETlab 2.0) | 1 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 3 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 6 |
| Flexibility(Computed by ADMETlab 2.0) | 0.333 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | 0.151 |
| LogD(Computed by ADMETlab 2.0) | 0.458 |
| logP(Computed by ADMETlab 2.0) | 0.174 |
| TPSA(Computed by SwissADME) | 60.69 |
| Hbond Acceptor(Computed by SwissADME) | 3 |
| Hbond Donor(Computed by SwissADME) | 3 |
| 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) | -7.75 |
| 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 |