IPAD-DB ID | D01165 |
Name | Acrolein |
Category | Drugs |
2D Structure |
|
3D Structure | |
Molecular Formula | C 3 H 4 O |
Molecular Weight | 56.06 |
IUPAC Name | prop-2-enal |
InChI | InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2 |
InChIKey | HGINCPLSRVDWNT-UHFFFAOYSA-N |
Canonical SMILES | C=CC=O |
PubChem CID | 7847 |
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) | 56.06 |
Hac(Computed by SwissADME) | 4 |
Volume(Computed by ADMETlab 2.0) | 63.962 |
Density(Computed by ADMETlab 2.0) | 0.876 |
nRing(Computed by ADMETlab 2.0) | 0 |
MaxRing(Computed by ADMETlab 2.0) | 0 |
nHet(Computed by ADMETlab 2.0) | 1 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 2 |
Flexibility(Computed by ADMETlab 2.0) | 0.5 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | 0.754 |
LogD(Computed by ADMETlab 2.0) | 0.234 |
logP(Computed by ADMETlab 2.0) | 0.235 |
TPSA(Computed by SwissADME) | 17.07 |
Hbond Acceptor(Computed by SwissADME) | 1 |
Hbond Donor(Computed by SwissADME) | 0 |
Rotatable Bonds(Computed by SwissADME) | 1 |
GI Absorption(Computed by SwissADME) | Low |
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) | -6.65 |
Lipinski(Computed by SwissADME) | 0 |
Ghose(Computed by SwissADME) | 3 |
Veber(Computed by SwissADME) | 0 |
Egan(Computed by SwissADME) | 0 |
Muegge(Computed by SwissADME) | 3 |
Bioavailability Score(Computed by SwissADME) | 0.55 |