| IPAD-DB ID | C01351 |
| Name | Terpinen-4-ol |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 0 H 1 8 O |
| Molecular Weight | 154.25 g/mol |
| IUPAC Name | 4-methyl-1-propan-2-ylcyclohex-3-en-1-ol |
| InChI | InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4, 8, 11H, 5-7H2, 1-3H3 |
| InChIKey | WRYLYDPHFGVWKC-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CCC(CC1)(C(C)C)O |
| PubChem CID | 11230 |
| DrugBank Accession Number | - |
| CAS Registry Number | 562-74-3 |
| Molecular Weight(Computed by SwissADME) | 154.25 |
| Hac(Computed by SwissADME) | 11 |
| Volume(Computed by ADMETlab 2.0) | 179.114 |
| Density(Computed by ADMETlab 2.0) | 0.861 |
| 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) | 6 |
| Flexibility(Computed by ADMETlab 2.0) | 0.167 |
| Stero Centers(Computed by ADMETlab 2.0) | 1 |
| LogS(Computed by ADMETlab 2.0) | -2.371 |
| LogD(Computed by ADMETlab 2.0) | 2.017 |
| logP(Computed by ADMETlab 2.0) | 3.06 |
| TPSA(Computed by SwissADME) | 20.23 |
| Hbond Acceptor(Computed by SwissADME) | 1 |
| Hbond Donor(Computed by SwissADME) | 1 |
| 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) | -4.93 |
| 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 |