IPAD-DB ID | D00423 |
Name | 2,3-dihydroxybenzoic acid |
Category | Drugs |
2D Structure |
|
3D Structure | |
Molecular Formula | C 7 H 6 O 4 |
Molecular Weight | 154.12 |
IUPAC Name | 2,3-dihydroxybenzoic acid |
InChI | InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) |
InChIKey | GLDQAMYCGOIJDV-UHFFFAOYSA-N |
Canonical SMILES | C1=CC(=C(C(=C1)O)O)C(=O)O |
PubChem CID | 19 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Ki | - |
EC50 | - |
IC50 | - |
Inhibition | - |
Toxicity | - |
ROS(reactive oxygen species) | - |
Metal Chelating | - |
BBB(blood-brain barrier) | - |
Target Protein | Aβ |
Effects | - |
Research Models | - |
Ref. Link |
Molecular Weight(Computed by SwissADME) | 154.12 |
Hac(Computed by SwissADME) | 11 |
Volume(Computed by ADMETlab 2.0) | 145.687 |
Density(Computed by ADMETlab 2.0) | 1.057 |
nRing(Computed by ADMETlab 2.0) | 1 |
MaxRing(Computed by ADMETlab 2.0) | 6 |
nHet(Computed by ADMETlab 2.0) | 4 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 7 |
Flexibility(Computed by ADMETlab 2.0) | 0.143 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -1.369 |
LogD(Computed by ADMETlab 2.0) | 1.07 |
logP(Computed by ADMETlab 2.0) | 1.578 |
TPSA(Computed by SwissADME) | 77.76 |
Hbond Acceptor(Computed by SwissADME) | 4 |
Hbond Donor(Computed by SwissADME) | 3 |
Rotatable Bonds(Computed by SwissADME) | 1 |
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) | Yes |
log Kp(Skin Permeation)(Computed by SwissADME) | -6.39 |
Lipinski(Computed by SwissADME) | 0 |
Ghose(Computed by SwissADME) | 3 |
Veber(Computed by SwissADME) | 0 |
Egan(Computed by SwissADME) | 0 |
Muegge(Computed by SwissADME) | 1 |
Bioavailability Score(Computed by SwissADME) | 0.56 |