| IPAD-DB ID | C00066 |
| Name | β-Phellandrene |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 0 H 1 6 |
| Molecular Weight | 136.23 g/mol |
| IUPAC Name | 3-methylidene-6-propan-2-ylcyclohexene |
| InChI | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4, 6, 8, 10H, 3, 5, 7H2, 1-2H3 |
| InChIKey | LFJQCDVYDGGFCH-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C1CCC(=C)C=C1 |
| PubChem CID | 11142 |
| DrugBank Accession Number | - |
| CAS Registry Number | 555-10-2 |
| Molecular Weight(Computed by SwissADME) | 136.23 |
| Hac(Computed by SwissADME) | 10 |
| Volume(Computed by ADMETlab 2.0) | 167.687 |
| Density(Computed by ADMETlab 2.0) | 0.812 |
| nRing(Computed by ADMETlab 2.0) | 1 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 0 |
| 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) | 1 |
| LogS(Computed by ADMETlab 2.0) | -4.209 |
| LogD(Computed by ADMETlab 2.0) | 3.539 |
| logP(Computed by ADMETlab 2.0) | 3.685 |
| TPSA(Computed by SwissADME) | 0 |
| Hbond Acceptor(Computed by SwissADME) | 0 |
| Hbond Donor(Computed by SwissADME) | 0 |
| Rotatable Bonds(Computed by SwissADME) |
| GI Absorption(Computed by SwissADME) | Low |
| 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) | -4.69 |
| 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 |