| IPAD-DB ID | S00168 |
| Name | Acrolein |
| Category | Synthetic compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 3 H 4 O |
| Molecular Weight | 56.06g/mol |
| 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 | 107-02-8 |
| 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 |