| General Information | |
|---|---|
| ZINC ID | ZINC000013674189 |
| Molecular Weight (Da) | 508 |
| SMILES | CN1CCCC[C@@H]1Cn1cc(C(=O)c2ccc(I)c3ccccc23)c2ccccc21 |
| Molecular Formula | C26I1N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.187 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 6.077 |
| Activity (Ki) in nM | 5.248 |
| Polar Surface Area (PSA) | 25.24 |
| 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 | 0.924 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.27 |
| Ilogp | 4.24 |
| Xlogp3 | 6.13 |
| Wlogp | 5.73 |
| Mlogp | 4.39 |
| Silicos-it log p | 5.92 |
| Consensus log p | 5.28 |
| Esol log s | -7.06 |
| Esol solubility (mg/ml) | 0.0000444 |
| Esol solubility (mol/l) | 8.74E-08 |
| Esol class | Poorly sol |
| Ali log s | -6.44 |
| Ali solubility (mg/ml) | 0.000184 |
| Ali solubility (mol/l) | 0.00000036 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.65 |
| Silicos-it solubility (mg/ml) | 0.00000115 |
| Silicos-it solubility (mol/l) | 2.25E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.05 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.55 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.227 |
| Logd | 4.755 |
| Logp | 6.199 |
| F (20%) | 0.074 |
| F (30%) | 0.023 |
| Mdck | 1.30E-05 |
| Ppb | 0.9742 |
| Vdss | 2.551 |
| Fu | 0.0119 |
| Cyp1a2-inh | 0.71 |
| Cyp1a2-sub | 0.951 |
| Cyp2c19-inh | 0.598 |
| Cyp2c19-sub | 0.644 |
| Cl | 4.64 |
| T12 | 0.007 |
| H-ht | 0.859 |
| Dili | 0.943 |
| Roa | 0.256 |
| Fdamdd | 0.363 |
| Skinsen | 0.371 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.261 |
| Bcf | 1.485 |
| Igc50 | 5.456 |
| Lc50 | 6.137 |
| Lc50dm | 6.788 |
| Nr-ar | 0.042 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.798 |
| Nr-aromatase | 0.511 |
| Nr-er | 0.231 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.439 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.031 |
| Sr-mmp | 0.726 |
| Sr-p53 | 0.791 |
| Vol | 445.166 |
| Dense | 1.141 |
| Flex | 0.143 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.245 |
| Synth | 2.948 |
| Fsp3 | 0.269 |
| Mce-18 | 85.879 |
| Natural product-likeness | -0.601 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |