| IPAD-DB ID | C00840 |
| Name | Safranal |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 0 H 1 4 O |
| Molecular Weight | 150.22 g/mol |
| IUPAC Name | 2, 6, 6-trimethylcyclohexa-1, 3-diene-1-carbaldehyde |
| InChI | InChI=1S/C10H14O/c1-8-5-4-6-10(2, 3)9(8)7-11/h4-5, 7H, 6H2, 1-3H3 |
| InChIKey | SGAWOGXMMPSZPB-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(C(CC=C1)(C)C)C=O |
| PubChem CID | 61041 |
| DrugBank Accession Number | - |
| CAS Registry Number | 116-26-7 |
| Molecular Weight(Computed by SwissADME) | 150.22 |
| Hac(Computed by SwissADME) | 11 |
| Volume(Computed by ADMETlab 2.0) | 173.841 |
| Density(Computed by ADMETlab 2.0) | 0.863 |
| nRing(Computed by ADMETlab 2.0) | 1 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 1 |
| 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) | -3.06 |
| LogD(Computed by ADMETlab 2.0) | 2.7 |
| logP(Computed by ADMETlab 2.0) | 3.059 |
| TPSA(Computed by SwissADME) | 17.07 |
| Hbond Acceptor(Computed by SwissADME) | 1 |
| 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) | -5.7 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 1 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 2 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |