| General Information | |
|---|---|
| ZINC ID | ZINC000013672828 |
| Molecular Weight (Da) | 458 |
| SMILES | CN1CCCC[C@@H]1Cn1cc(C(=O)c2ccccc2I)c2ccccc21 |
| Molecular Formula | C22I1N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.736 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 5.169 |
| Activity (Ki) in nM | 2.188 |
| 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 | 0.89 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.7 |
| Xlogp3 | 4.88 |
| Wlogp | 4.58 |
| Mlogp | 3.76 |
| Silicos-it log p | 4.9 |
| Consensus log p | 4.36 |
| Esol log s | -5.92 |
| Esol solubility (mg/ml) | 0.000552 |
| Esol solubility (mol/l) | 0.00000121 |
| Esol class | Moderately |
| Ali log s | -5.15 |
| Ali solubility (mg/ml) | 0.00328 |
| Ali solubility (mol/l) | 0.00000716 |
| Ali class | Moderately |
| Silicos-it logsw | -7.03 |
| Silicos-it solubility (mg/ml) | 0.0000432 |
| Silicos-it solubility (mol/l) | 9.42E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.63 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.076 |
| Logd | 4.122 |
| Logp | 4.91 |
| F (20%) | 0.009 |
| F (30%) | 0.004 |
| Mdck | 1.59E-05 |
| Ppb | 0.9551 |
| Vdss | 2.518 |
| Fu | 0.038 |
| Cyp1a2-inh | 0.706 |
| Cyp1a2-sub | 0.963 |
| Cyp2c19-inh | 0.465 |
| Cyp2c19-sub | 0.831 |
| Cl | 5.071 |
| T12 | 0.019 |
| H-ht | 0.79 |
| Dili | 0.866 |
| Roa | 0.39 |
| Fdamdd | 0.685 |
| Skinsen | 0.153 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.359 |
| Bcf | 1.939 |
| Igc50 | 5.197 |
| Lc50 | 6.215 |
| Lc50dm | 6.63 |
| Nr-ar | 0.039 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.535 |
| Nr-aromatase | 0.041 |
| Nr-er | 0.206 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.199 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.418 |
| Sr-p53 | 0.352 |
| Vol | 389.811 |
| Dense | 1.175 |
| Flex | 0.174 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.408 |
| Synth | 2.816 |
| Fsp3 | 0.318 |
| Mce-18 | 70.241 |
| Natural product-likeness | -0.787 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |