| General Information | |
|---|---|
| ZINC ID | ZINC000013914414 |
| Molecular Weight (Da) | 369 |
| SMILES | CCCCC[C@H]1CCc2c(cc3c(c2O)[C@@H]2CC(C)=CC[C@H]2C(C)(C)O3)C1 |
| Molecular Formula | C25O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.435 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 7.363 |
| Activity (Ki) in nM | 398.107 |
| Polar Surface Area (PSA) | 29.46 |
| 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 | 0.75211083 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 4.61 |
| Xlogp3 | 7.1 |
| Wlogp | 6.69 |
| Mlogp | 5.25 |
| Silicos-it log p | 6.42 |
| Consensus log p | 6.01 |
| Esol log s | -6.5 |
| Esol solubility (mg/ml) | 0.000117 |
| Esol solubility (mol/l) | 0.00000031 |
| Esol class | Poorly sol |
| Ali log s | -7.54 |
| Ali solubility (mg/ml) | 0.0000107 |
| Ali solubility (mol/l) | 0.00000002 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.77 |
| Silicos-it solubility (mg/ml) | 0.000062 |
| Silicos-it solubility (mol/l) | 0.00000016 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.51 |
| 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 | 4.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.426 |
| Logd | 5.544 |
| Logp | 8.757 |
| F (20%) | 0.997 |
| F (30%) | 0.963 |
| Mdck | - |
| Ppb | 99.18% |
| Vdss | 7.654 |
| Fu | 2.45% |
| Cyp1a2-inh | 0.139 |
| Cyp1a2-sub | 0.511 |
| Cyp2c19-inh | 0.591 |
| Cyp2c19-sub | 0.645 |
| Cl | 3.776 |
| T12 | 0.059 |
| H-ht | 0.955 |
| Dili | 0.066 |
| Roa | 0.209 |
| Fdamdd | 0.941 |
| Skinsen | 0.764 |
| Ec | 0.003 |
| Ei | 0.029 |
| Respiratory | 0.583 |
| Bcf | 2.784 |
| Igc50 | 5.205 |
| Lc50 | 6.292 |
| Lc50dm | 6.396 |
| Nr-ar | 0.134 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.592 |
| Nr-aromatase | 0.823 |
| Nr-er | 0.491 |
| Nr-er-lbd | 0.495 |
| Nr-ppar-gamma | 0.936 |
| Sr-are | 0.637 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.459 |
| Sr-mmp | 0.937 |
| Sr-p53 | 0.879 |
| Vol | 413.765 |
| Dense | 0.89 |
| Flex | 0.19 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.474 |
| Synth | 3.924 |
| Fsp3 | 0.68 |
| Mce-18 | 82.286 |
| Natural product-likeness | 2.194 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |