| IPAD-DB ID | C00852 |
| Name | 2, 4-Dihydroxycinnamic acid |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 9 H 8 O 4 |
| Molecular Weight | 180.16g/mol |
| IUPAC Name | (E)-3-(2, 4-dihydroxyphenyl)prop-2-enoic acid |
| InChI | InChI=1S/C9H8O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5, 10-11H, (H, 12, 13)/b4-2+ |
| InChIKey | HGEFWFBFQKWVMY-DUXPYHPUSA-N |
| Canonical SMILES | C1=CC(=C(C=C1O)O)C=CC(=O)O |
| PubChem CID | 446611 |
| DrugBank Accession Number | - |
| CAS Registry Number | 99699-42-0, 614-86-8 |
| Molecular Weight(Computed by SwissADME) | 180.16 |
| Hac(Computed by SwissADME) | 13 |
| Volume(Computed by ADMETlab 2.0) | 177.642 |
| Density(Computed by ADMETlab 2.0) | 1.013 |
| 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) | 8 |
| Flexibility(Computed by ADMETlab 2.0) | 0.25 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -1.415 |
| LogD(Computed by ADMETlab 2.0) | 1.347 |
| logP(Computed by ADMETlab 2.0) | 1.2 |
| TPSA(Computed by SwissADME) | 77.76 Ų |
| Hbond Acceptor(Computed by SwissADME) | 4 |
| 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) | -6.58 cm/s |
| Lipinski(Computed by SwissADME) | Yes, 0 violation |
| Ghose(Computed by SwissADME) | Yes |
| Veber(Computed by SwissADME) | Yes |
| Egan(Computed by SwissADME) | Yes |
| Muegge(Computed by SwissADME) | No, 1 violation: MW<200 |
| Bioavailability Score(Computed by SwissADME) | 0.56 |