| General Information | |
|---|---|
| ZINC ID | ZINC000095563633 |
| Molecular Weight (Da) | 467 |
| SMILES | CCCCCn1cc(C(=O)c2cccc3cccc(I)c23)c2ccccc21 |
| Molecular Formula | C24I1N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.83 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 6.778 |
| Activity (Ki) in nM | 3.311 |
| Polar Surface Area (PSA) | 22 |
| 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 | 1.165 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.21 |
| Ilogp | 4 |
| Xlogp3 | 6.97 |
| Wlogp | 6.82 |
| Mlogp | 4.87 |
| Silicos-it log p | 6.96 |
| Consensus log p | 5.92 |
| Esol log s | -7.25 |
| Esol solubility (mg/ml) | 0.0000261 |
| Esol solubility (mol/l) | 5.58E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.25 |
| Ali solubility (mg/ml) | 0.0000265 |
| Ali solubility (mol/l) | 5.68E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.41 |
| Silicos-it solubility (mg/ml) | 0.00000018 |
| Silicos-it solubility (mol/l) | 3.87E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.2 |
| 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 | 2.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.482 |
| Logd | 4.987 |
| Logp | 6.869 |
| F (20%) | 0.71 |
| F (30%) | 0.959 |
| Mdck | 9.94E-06 |
| Ppb | 0.9986 |
| Vdss | 1.161 |
| Fu | 0.0052 |
| Cyp1a2-inh | 0.899 |
| Cyp1a2-sub | 0.22 |
| Cyp2c19-inh | 0.676 |
| Cyp2c19-sub | 0.062 |
| Cl | 3.903 |
| T12 | 0.012 |
| H-ht | 0.056 |
| Dili | 0.91 |
| Roa | 0.06 |
| Fdamdd | 0.604 |
| Skinsen | 0.659 |
| Ec | 0.003 |
| Ei | 0.924 |
| Respiratory | 0.214 |
| Bcf | 1.977 |
| Igc50 | 5.615 |
| Lc50 | 6.572 |
| Lc50dm | 6.695 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.837 |
| Nr-aromatase | 0.894 |
| Nr-er | 0.659 |
| Nr-er-lbd | 0.734 |
| Nr-ppar-gamma | 0.872 |
| Sr-are | 0.886 |
| Sr-atad5 | 0.035 |
| Sr-hse | 0.772 |
| Sr-mmp | 0.901 |
| Sr-p53 | 0.7 |
| Vol | 408.133 |
| Dense | 1.144 |
| Flex | 0.273 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.173 |
| Synth | 2.293 |
| Fsp3 | 0.208 |
| Mce-18 | 21 |
| Natural product-likeness | -0.897 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |