IPAD-DB ID | C00370 |
Name | Ascorbic acid |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 6 H 8 O 6 o r H C 6 H 7 O 6 |
Molecular Weight | 176.12g/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 | - |
CAS Registry Number | 50-81-7, 6730-29-6, 53262-66-1, 62624-30-0, 24808-52-4 |
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 |