| General Information | |
|---|---|
| ZINC ID | ZINC000095603535 |
| Molecular Weight (Da) | 506 |
| SMILES | CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](CI)CC[C@H]21 |
| Molecular Formula | C26I1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.091 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 29 |
| LogP | 7.155 |
| Activity (Ki) in nM | 239.883 |
| 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 | 0.62469232 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.77 |
| Ilogp | 4.55 |
| Xlogp3 | 8.4 |
| Wlogp | 6.97 |
| Mlogp | 5.94 |
| Silicos-it log p | 6.43 |
| Consensus log p | 6.46 |
| Esol log s | -8.29 |
| Esol solubility (mg/ml) | 0.00000258 |
| Esol solubility (mol/l) | 5.09E-09 |
| Esol class | Poorly sol |
| Ali log s | -8.89 |
| Ali solubility (mg/ml) | 0.00000065 |
| Ali solubility (mol/l) | 1.30E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.81 |
| Silicos-it solubility (mg/ml) | 0.0000788 |
| Silicos-it solubility (mol/l) | 0.00000015 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.43 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 6.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.141 |
| Logd | 6.402 |
| Logp | 8.392 |
| F (20%) | 0.004 |
| F (30%) | 0.481 |
| Mdck | - |
| Ppb | 97.48% |
| Vdss | 2.152 |
| Fu | 1.02% |
| Cyp1a2-inh | 0.066 |
| Cyp1a2-sub | 0.775 |
| Cyp2c19-inh | 0.56 |
| Cyp2c19-sub | 0.601 |
| Cl | 3.13 |
| T12 | 0.037 |
| H-ht | 0.793 |
| Dili | 0.269 |
| Roa | 0.261 |
| Fdamdd | 0.867 |
| Skinsen | 0.046 |
| Ec | 0.003 |
| Ei | 0.077 |
| Respiratory | 0.928 |
| Bcf | 3.266 |
| Igc50 | 5.463 |
| Lc50 | 7.027 |
| Lc50dm | 6.649 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.665 |
| Nr-aromatase | 0.879 |
| Nr-er | 0.292 |
| Nr-er-lbd | 0.131 |
| Nr-ppar-gamma | 0.028 |
| Sr-are | 0.704 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.81 |
| Sr-mmp | 0.955 |
| Sr-p53 | 0.891 |
| Vol | 441.861 |
| Dense | 1.146 |
| Flex | 0.071 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.347 |
| Synth | 5.15 |
| Fsp3 | 0.769 |
| Mce-18 | 127.13 |
| Natural product-likeness | 1.269 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |