| IPAD-DB ID | C00469 |
| Name | Salvianic acid A |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 9 H 1 0 O 5 |
| Molecular Weight | 198.17g/mol |
| IUPAC Name | (2R)-3-(3, 4-dihydroxyphenyl)-2-hydroxypropanoic acid |
| InChI | InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3, 8, 10-12H, 4H2, (H, 13, 14)/t8-/m1/s1 |
| InChIKey | PAFLSMZLRSPALU-MRVPVSSYSA-N |
| Canonical SMILES | C1=CC(=C(C=C1CC(C(=O)O)O)O)O |
| PubChem CID | 11600642 |
| DrugBank Accession Number | - |
| CAS Registry Number | 76822-21-4 |
| Molecular Weight(Computed by SwissADME) | 198.17 |
| Hac(Computed by SwissADME) | 14 |
| Volume(Computed by ADMETlab 2.0) | 189.069 |
| Density(Computed by ADMETlab 2.0) | 1.048 |
| nRing(Computed by ADMETlab 2.0) | 1 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 5 |
| 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) | -0.374 |
| LogD(Computed by ADMETlab 2.0) | -0.557 |
| logP(Computed by ADMETlab 2.0) | 0.09 |
| TPSA(Computed by SwissADME) | 97.99 Ų |
| Hbond Acceptor(Computed by SwissADME) | 5 |
| Hbond Donor(Computed by SwissADME) | 4 |
| Rotatable Bonds(Computed by SwissADME) | 3 |
| 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) | -6.41 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 |