| Ingredient Name | (1S-trans)-5-Hydroxy-alpha,alpha,4-trimethylcyclohex-3-ene-1-methanol |
| Pubchem CID | 854499 |
| Iupac name | (1R,5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol |
| Molecular Formula | C10H18O2 |
| Molecular Weight | 170.25 |
| Isomeric smiles | CC1=CC[C@@H](C[C@H]1O)C(C)(C)O |
| InChI | InChI=1S/C10H18O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8-9,11-12H,5-6H2,1-3H3/t8-,9+/m0/s1 |
| InChIKey | OMDMTHRBGUBUCO-DTWKUNHWSA-N |
| External Database Links | HERB2.0: HBIN046839 ChEMBL: CHEMBL400537 |
| nHA(Number of hydrogen bond acceptors) | 2 |
| nHD(Number of hydrogen bond donors) | 2 |
| nRot(Number of rotatable bonds) | 1 |
| nRing(Number of rings) | 1 |
| MaxRing(Number of atoms in the biggest ring) | 6 |
| nHet(Number of heteroatoms) | 2 |
| nRig(Number of rigid bonds) | 6 |
| Flexibility | 0.167 |
| Stereo Centers(Number of stereocenters) | 2 |
| TPSA(Topological polar surface area) | 40.46 |
| logS(The logarithm of aqueous solubility value) | -0.95 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 1.609 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 1.18 |
| Quantitative Estimate of Drug-likeness | 0.585 |
| Synthetic accessibility score | 3.886 |
| Natural Product-likeness score | 2.805 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Rejected |
| Caco-2 Permeability | -4.462 |
| MDCK Permeability | 1.64E-05 |
| Pgp-substrate | 0.062 |
| HIA(human intestinal absorption) | 0.009 |
| F20%(20% Oral Bioavailability) | 0.909 |
| F30%(30% Oral Bioavailability) | 0.778 |
| PPB(Plasma protein binding) | 51.80% |
| VD(Volume Distribution) | 1.146 |
| BBB Penetration(Blood brain barrier penetration) | 0.581 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 50.21% |
| CYP1A2 inhibitor | 0.039 |
| CYP1A2 substrate | 0.109 |
| CYP2C19 inhibitor | 0.018 |
| CYP2C19 substrate | 0.482 |
| CYP2C9 inhibitor | 0.012 |
| CYP2C9 substrate | 0.801 |
| CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.28 |
| CYP3A4 inhibitor | 0.01 |
| CYP3A4 substrate | 0.207 |
| CL(The clearance of a drug) | 8.568 |
| T1/2 | 0.64 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.036 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.959 |
| IGC50 | 2.63 |
| LC50FM | 4.015 |
| LC50DM | 4.269 |
| NR-AR(Androgen receptor) | 0.028 |
| NR-AR-LBD(Androgen receptor) | 0.003 |
| NR-Aromatase | 0.005 |
| NR-ER(Estrogen receptor) | 0.191 |
| NR-ER-LBD(Estrogen receptor) | 0.008 |
| Skin Sensitization Rule | 0 |
| Skin Sensitization | 0.406 |
| Acute Toxicity Rule | 1 |
| Rat Oral Acute Toxicity | 0.085 |
| hERG Blockers | 0.021 |
| H-HT(The human hepatotoxicity) | 0.306 |
| DILI(Drug-induced liver injury) | 0.043 |
| Eye Corrosion | 0.768 |
| Eye Irritation | 0.988 |
| Respiratory Toxicity | 0.726 |
| AMES Toxicity | 0.012 |
| Carcinogencity | 0.564 |
| SR-ARE(Antioxidant Response Element) | 0.024 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.005 |
| SR-p53 | 0.004 |