| IPAD-DB ID | C00096 |
| Name | Dihydrocaffeic acid |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 9 H 1 0 O 4 |
| Molecular Weight | 182.17g/mol |
| IUPAC Name | 3-(3, 4-dihydroxyphenyl)propanoic acid |
| InChI | InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1, 3, 5, 10-11H, 2, 4H2, (H, 12, 13) |
| InChIKey | DZAUWHJDUNRCTF-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=C(C=C1CCC(=O)O)O)O |
| PubChem CID | 348154 |
| DrugBank Accession Number | - |
| CAS Registry Number | 1078-61-1, 71693-95-3 |
| Molecular Weight(Computed by SwissADME) | 182.17 |
| Hac(Computed by SwissADME) | 13 |
| Volume(Computed by ADMETlab 2.0) | 180.279 |
| Density(Computed by ADMETlab 2.0) | 1.01 |
| 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) | 0.429 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -1.375 |
| LogD(Computed by ADMETlab 2.0) | 1.426 |
| logP(Computed by ADMETlab 2.0) | 1.11 |
| TPSA(Computed by SwissADME) | 77.76 Ų |
| Hbond Acceptor(Computed by SwissADME) | 4 |
| Hbond Donor(Computed by SwissADME) | 3 |
| Rotatable Bonds(Computed by SwissADME) | 3 |
| 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) | -6.92 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 |