| IPAD-DB ID | C00961 |
| Name | Lipoic Acid |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 8 H 1 4 O 2 S 2 |
| Molecular Weight | 206.3g/mol |
| IUPAC Name | 5-[(3R)-dithiolan-3-yl]pentanoic acid |
| InChI | InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H, 1-6H2, (H, 9, 10)/t7-/m1/s1 |
| InChIKey | AGBQKNBQESQNJD-SSDOTTSWSA-N |
| Canonical SMILES | C1CSSC1CCCCC(=O)O |
| PubChem CID | 6112 |
| DrugBank Accession Number | - |
| CAS Registry Number | 1200-22-2, 62-46-4 |
| Molecular Weight(Computed by SwissADME) | 206.33 |
| Hac(Computed by SwissADME) | 12 |
| Volume(Computed by ADMETlab 2.0) | 190.33 |
| Density(Computed by ADMETlab 2.0) | 1.083 |
| nRing(Computed by ADMETlab 2.0) | 1 |
| MaxRing(Computed by ADMETlab 2.0) | 1 |
| nHet(Computed by ADMETlab 2.0) | 4 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 6 |
| Flexibility(Computed by ADMETlab 2.0) | 0.833 |
| Stero Centers(Computed by ADMETlab 2.0) | 1 |
| LogS(Computed by ADMETlab 2.0) | -3.007 |
| LogD(Computed by ADMETlab 2.0) | 1.845 |
| logP(Computed by ADMETlab 2.0) | 2.143 |
| TPSA(Computed by SwissADME) | 87.9 |
| Hbond Acceptor(Computed by SwissADME) | 2 |
| Hbond Donor(Computed by SwissADME) | 1 |
| Rotatable Bonds(Computed by SwissADME) | 5 |
| 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) | -6.37 |
| 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 |