| IPAD-DB ID | S00192 |
| Name | Dihydrolipoic acid |
| Category | Synthetic compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 8 H 1 6 O 2 S 2 |
| Molecular Weight | 208.3 g/mol |
| IUPAC Name | 6, 8-bis(sulfanyl)octanoic acid |
| InChI | InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7, 11-12H, 1-6H2, (H, 9, 10) |
| InChIKey | IZFHEQBZOYJLPK-UHFFFAOYSA-N |
| Canonical SMILES | C(CCC(=O)O)CC(CCS)S |
| PubChem CID | 421 |
| DrugBank Accession Number | - |
| CAS Registry Number | 462-20-4 |
| Molecular Weight(Computed by SwissADME) | 208.34 |
| Hac(Computed by SwissADME) | 12 |
| Volume(Computed by ADMETlab 2.0) | 198.886 |
| Density(Computed by ADMETlab 2.0) | 1.046 |
| nRing(Computed by ADMETlab 2.0) | 0 |
| MaxRing(Computed by ADMETlab 2.0) | 0 |
| nHet(Computed by ADMETlab 2.0) | 4 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 1 |
| Flexibility(Computed by ADMETlab 2.0) | 7 |
| Stero Centers(Computed by ADMETlab 2.0) | 1 |
| LogS(Computed by ADMETlab 2.0) | -2.24 |
| LogD(Computed by ADMETlab 2.0) | 0.868 |
| logP(Computed by ADMETlab 2.0) | 2.08 |
| TPSA(Computed by SwissADME) | 114.9 |
| Hbond Acceptor(Computed by SwissADME) | 2 |
| Hbond Donor(Computed by SwissADME) | 1 |
| Rotatable Bonds(Computed by SwissADME) | 7 |
| 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) | -5.86 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 0 |
| Bioavailability Score(Computed by SwissADME) | 0.56 |