| IPAD-DB ID | C00091 |
| Name | Linalyl acetate |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 2 H 2 0 O 2 C H 3 C O O C 1 0 H 1 7 |
| Molecular Weight | 196.29 g/mol |
| IUPAC Name | 3, 7-dimethylocta-1, 6-dien-3-yl acetate |
| InChI | InChI=1S/C12H20O2/c1-6-12(5, 14-11(4)13)9-7-8-10(2)3/h6, 8H, 1, 7, 9H2, 2-5H3 |
| InChIKey | UWKAYLJWKGQEPM-UHFFFAOYSA-N |
| Canonical SMILES | CC(=CCCC(C)(C=C)OC(=O)C)C |
| PubChem CID | 8294 |
| DrugBank Accession Number | - |
| CAS Registry Number | 115-95-7 |
| Molecular Weight(Computed by SwissADME) | 196.29 |
| Hac(Computed by SwissADME) | 14 |
| Volume(Computed by ADMETlab 2.0) | 225.779 |
| Density(Computed by ADMETlab 2.0) | 0.869 |
| 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) | 3 |
| Flexibility(Computed by ADMETlab 2.0) | 2 |
| Stero Centers(Computed by ADMETlab 2.0) | 1 |
| LogS(Computed by ADMETlab 2.0) | -2.927 |
| LogD(Computed by ADMETlab 2.0) | 2.792 |
| logP(Computed by ADMETlab 2.0) | 3.295 |
| TPSA(Computed by SwissADME) | 26.3 |
| Hbond Acceptor(Computed by SwissADME) | 2 |
| Hbond Donor(Computed by SwissADME) | 0 |
| Rotatable Bonds(Computed by SwissADME) |
| 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) | -4.71 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |