| Ingredient Name | Clovene |
| Pubchem CID | 521210 |
| Iupac name | 4,4,8-trimethyltricyclo[6.3.1.01,5]dodec-2-ene |
| Molecular Formula | C15H24 |
| Molecular Weight | 204.35 |
| Isomeric smiles | CC1(C=CC23C1CCC(C2)(CCC3)C)C |
| InChI | InChI=1S/C15H24/c1-13(2)9-10-15-7-4-6-14(3,11-15)8-5-12(13)15/h9-10,12H,4-8,11H2,1-3H3 |
| InChIKey | MKZIRHIVARSBHI-UHFFFAOYSA-N |
| External Database Links |
| nHA(Number of hydrogen bond acceptors) | 0 |
| nHD(Number of hydrogen bond donors) | 0 |
| nRot(Number of rotatable bonds) | 0 |
| nRing(Number of rings) | 3 |
| MaxRing(Number of atoms in the biggest ring) | 11 |
| nHet(Number of heteroatoms) | 0 |
| nRig(Number of rigid bonds) | 14 |
| Flexibility | 0 |
| Stereo Centers(Number of stereocenters) | 3 |
| TPSA(Topological polar surface area) | 0 |
| logS(The logarithm of aqueous solubility value) | -5.293 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 5.12 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 4.459 |
| Quantitative Estimate of Drug-likeness | 0.507 |
| Synthetic accessibility score | 5.621 |
| Natural Product-likeness score | 3.179 |
| Lipinski Rule | Accepted |
| GSK Rule | Rejected |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -4.687 |
| MDCK Permeability | 1.11E-05 |
| Pgp-substrate | 0 |
| HIA(human intestinal absorption) | 0.006 |
| F20%(20% Oral Bioavailability) | 0.006 |
| F30%(30% Oral Bioavailability) | 0.519 |
| PPB(Plasma protein binding) | 95.17% |
| VD(Volume Distribution) | 1.33 |
| BBB Penetration(Blood brain barrier penetration) | 0.202 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 6.21% |
| CYP1A2 inhibitor | 0.074 |
| CYP1A2 substrate | 0.728 |
| CYP2C19 inhibitor | 0.244 |
| CYP2C19 substrate | 0.904 |
| CYP2C9 inhibitor | 0.177 |
| CYP2C9 substrate | 0.646 |
| CYP2D6 inhibitor | 0.526 |
| CYP2D6 substrate | 0.539 |
| CYP3A4 inhibitor | 0.822 |
| CYP3A4 substrate | 0.231 |
| CL(The clearance of a drug) | 1.072 |
| T1/2 | 0.083 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Rejected |
| SR-MMP | 0.814 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.57 |
| IGC50 | 4.177 |
| LC50FM | 4.746 |
| LC50DM | 5.574 |
| NR-AR(Androgen receptor) | 0.01 |
| NR-AR-LBD(Androgen receptor) | 0.004 |
| NR-Aromatase | 0.794 |
| NR-ER(Estrogen receptor) | 0.13 |
| NR-ER-LBD(Estrogen receptor) | 0.111 |
| Skin Sensitization Rule | 0 |
| Skin Sensitization | 0.053 |
| Acute Toxicity Rule | 1 |
| Rat Oral Acute Toxicity | 0.068 |
| hERG Blockers | 0.01 |
| H-HT(The human hepatotoxicity) | 0.294 |
| DILI(Drug-induced liver injury) | 0.019 |
| Eye Corrosion | 0.399 |
| Eye Irritation | 0.803 |
| Respiratory Toxicity | 0.848 |
| AMES Toxicity | 0.005 |
| Carcinogencity | 0.039 |
| SR-ARE(Antioxidant Response Element) | 0.06 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.006 |
| SR-p53 | 0.014 |