| IPAD-DB ID | D01398 |
| Name | Ascorbic acid |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 6 H 8 O 6 |
| Molecular Weight | 176.12 g/mol |
| IUPAC Name | (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one |
| InChI | InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 |
| InChIKey | CIWBSHSKHKDKBQ-JLAZNSOCSA-N |
| Canonical SMILES | C(C(C1C(=C(C(=O)O1)O)O)O)O |
| PubChem CID | 54670067 |
| DrugBank Accession Number | DB00126 |
| CAS Registry Number | 50-81-7 |
| Molecular Weight(Computed by SwissADME) | 176.12 |
| Hac(Computed by SwissADME) | 12 |
| Volume(Computed by ADMETlab 2.0) | 151.244 |
| Density(Computed by ADMETlab 2.0) | 1.164 |
| nRing(Computed by ADMETlab 2.0) | 1 |
| MaxRing(Computed by ADMETlab 2.0) | 5 |
| nHet(Computed by ADMETlab 2.0) | 6 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 5 |
| Flexibility(Computed by ADMETlab 2.0) | 0.4 |
| Stero Centers(Computed by ADMETlab 2.0) | 1 |
| LogS(Computed by ADMETlab 2.0) | -0.613 |
| LogD(Computed by ADMETlab 2.0) | -0.436 |
| logP(Computed by ADMETlab 2.0) | -1.42 |
| TPSA(Computed by SwissADME) | 107.22 |
| Hbond Acceptor(Computed by SwissADME) | 6 |
| Hbond Donor(Computed by SwissADME) | 4 |
| 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) | -8.54 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 2 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.56 |