IPAD-DB ID | D00922 |
Name | 4-hydroxy-2-nonenal |
Category | Drugs |
2D Structure |
|
3D Structure | |
Molecular Formula | C 9 H 1 6 O 2 |
Molecular Weight | 156.22 |
IUPAC Name | (E)-4-hydroxynon-2-enal |
InChI | InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+ |
InChIKey | JVJFIQYAHPMBBX-FNORWQNLSA-N |
Canonical SMILES | CCCCCC(C=CC=O)O |
PubChem CID | 5283344 |
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) | 156.22 |
Hac(Computed by SwissADME) | 11 |
Volume(Computed by ADMETlab 2.0) | 176.528 |
Density(Computed by ADMETlab 2.0) | 0.884 |
nRing(Computed by ADMETlab 2.0) | 0 |
MaxRing(Computed by ADMETlab 2.0) | 0 |
nHet(Computed by ADMETlab 2.0) | 2 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 2 |
Flexibility(Computed by ADMETlab 2.0) | 3 |
Stero Centers(Computed by ADMETlab 2.0) | 1 |
LogS(Computed by ADMETlab 2.0) | -1.583 |
LogD(Computed by ADMETlab 2.0) | 1.154 |
logP(Computed by ADMETlab 2.0) | 1.608 |
TPSA(Computed by SwissADME) | 37.3 |
Hbond Acceptor(Computed by SwissADME) | 2 |
Hbond Donor(Computed by SwissADME) | 1 |
Rotatable Bonds(Computed by SwissADME) | 6 |
GI Absorption(Computed by SwissADME) | High |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | Yes |
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) | -6.07 |
Lipinski(Computed by SwissADME) | 0 |
Ghose(Computed by SwissADME) | 1 |
Veber(Computed by SwissADME) | 0 |
Egan(Computed by SwissADME) | 0 |
Muegge(Computed by SwissADME) | 1 |
Bioavailability Score(Computed by SwissADME) | 0.55 |