| General Information | |
|---|---|
| ZINC ID | ZINC000040973389 |
| Molecular Weight (Da) | 371 |
| SMILES | CCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 |
| Molecular Formula | C25O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.839 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 7.249 |
| Activity (Ki) in nM | 3162.28 |
| Polar Surface Area (PSA) | 18.46 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | + |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | + |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | + |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | + |
| Cyp2c19 inhibition | + |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | + |
| Acute oral toxicity | + |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.065 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 5 |
| Xlogp3 | 8.87 |
| Wlogp | 7.16 |
| Mlogp | 5.25 |
| Silicos-it log p | 6.84 |
| Consensus log p | 6.62 |
| Esol log s | -7.49 |
| Esol solubility (mg/ml) | 0.0000119 |
| Esol solubility (mol/l) | 3.21E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.14 |
| Ali solubility (mg/ml) | 0.00000026 |
| Ali solubility (mol/l) | 7.19E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.42 |
| Silicos-it solubility (mg/ml) | 0.0000141 |
| Silicos-it solubility (mol/l) | 0.00000003 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.26 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.808 |
| Logd | 6.157 |
| Logp | 9.048 |
| F (20%) | 0.999 |
| F (30%) | 0.989 |
| Mdck | - |
| Ppb | 97.63% |
| Vdss | 6.844 |
| Fu | 3.61% |
| Cyp1a2-inh | 0.101 |
| Cyp1a2-sub | 0.939 |
| Cyp2c19-inh | 0.694 |
| Cyp2c19-sub | 0.948 |
| Cl | 3.185 |
| T12 | 0.039 |
| H-ht | 0.915 |
| Dili | 0.383 |
| Roa | 0.155 |
| Fdamdd | 0.887 |
| Skinsen | 0.039 |
| Ec | 0.004 |
| Ei | 0.037 |
| Respiratory | 0.193 |
| Bcf | 3.16 |
| Igc50 | 5.247 |
| Lc50 | 7.361 |
| Lc50dm | 7.06 |
| Nr-ar | 0.122 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.092 |
| Nr-aromatase | 0.715 |
| Nr-er | 0.216 |
| Nr-er-lbd | 0.215 |
| Nr-ppar-gamma | 0.023 |
| Sr-are | 0.417 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.044 |
| Sr-mmp | 0.835 |
| Sr-p53 | 0.149 |
| Vol | 422.321 |
| Dense | 0.877 |
| Flex | 0.375 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.39 |
| Synth | 3.594 |
| Fsp3 | 0.68 |
| Mce-18 | 71.238 |
| Natural product-likeness | 1.614 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |