| IPAD-DB ID | C01285 |
| Name | Vanillic Acid |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 8 H 8 O 4 |
| Molecular Weight | 168.15g/mol |
| IUPAC Name | 4-hydroxy-3-methoxybenzoic acid |
| InChI | InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4, 9H, 1H3, (H, 10, 11) |
| InChIKey | WKOLLVMJNQIZCI-UHFFFAOYSA-N |
| Canonical SMILES | COC1=C(C=CC(=C1)C(=O)O)O |
| PubChem CID | 8468 |
| DrugBank Accession Number | - |
| CAS Registry Number | 121-34-6 |
| Molecular Weight(Computed by SwissADME) | 168.15 |
| Hac(Computed by SwissADME) | 12 |
| Volume(Computed by ADMETlab 2.0) | 162.983 |
| Density(Computed by ADMETlab 2.0) | 1.031 |
| nRing(Computed by ADMETlab 2.0) | 1 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 4 |
| 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) | -1.771 |
| LogD(Computed by ADMETlab 2.0) | 3.428 |
| logP(Computed by ADMETlab 2.0) | 1.396 |
| TPSA(Computed by SwissADME) | 66.76 |
| Hbond Acceptor(Computed by SwissADME) | 4 |
| Hbond Donor(Computed by SwissADME) | 2 |
| 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) | -6.31 |
| 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) | 0.85 |