| IPAD-DB ID | C00025 |
| Name | 4-Hydroxy-3-methoxybenzaldehyde (vanillin) |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 8 H 8 O 3 |
| Molecular Weight | 152.15g/mol |
| IUPAC Name | 4-hydroxy-3-methoxybenzaldehyde |
| InChI | InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5, 10H, 1H3 |
| InChIKey | MWOOGOJBHIARFG-UHFFFAOYSA-N |
| Canonical SMILES | COC1=C(C=CC(=C1)C=O)O |
| PubChem CID | 1183 |
| DrugBank Accession Number | - |
| CAS Registry Number | 121-33-5 |
| Molecular Weight(Computed by SwissADME) | 152.15 |
| Hac(Computed by SwissADME) | 11 |
| Volume(Computed by ADMETlab 2.0) | 154.193 |
| Density(Computed by ADMETlab 2.0) | 0.986 |
| 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) | 7 |
| Flexibility(Computed by ADMETlab 2.0) | 0.286 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -1.516 |
| LogD(Computed by ADMETlab 2.0) | 1.094 |
| logP(Computed by ADMETlab 2.0) | 1.096 |
| TPSA(Computed by SwissADME) | 46.53 |
| Hbond Acceptor(Computed by SwissADME) | 3 |
| Hbond Donor(Computed by SwissADME) | 1 |
| Rotatable Bonds(Computed by SwissADME) | 2 |
| 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) | -6.37 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 2 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |