| General Information | |
|---|---|
| ZINC ID | ZINC000028521166 |
| Molecular Weight (Da) | 576 |
| SMILES | CCCCN1C(=O)C(c2ccc(I)cc2)(c2ccc(I)cc2)NC1=S |
| Molecular Formula | C19I2N2O1S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.558 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 5.89 |
| Activity (Ki) in nM | 724.436 |
| Polar Surface Area (PSA) | 64.43 |
| 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 | 1.19666314 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.26 |
| Ilogp | 4.03 |
| Xlogp3 | 5.39 |
| Wlogp | 3.79 |
| Mlogp | 4.03 |
| Silicos-it log p | 6.83 |
| Consensus log p | 4.81 |
| Esol log s | -6.83 |
| Esol solubility (mg/ml) | 0.0000845 |
| Esol solubility (mol/l) | 0.00000014 |
| Esol class | Poorly sol |
| Ali log s | -6.5 |
| Ali solubility (mg/ml) | 0.000183 |
| Ali solubility (mol/l) | 0.00000031 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.33 |
| Silicos-it solubility (mg/ml) | 0.00000268 |
| Silicos-it solubility (mol/l) | 4.66E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.99 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.129 |
| Logd | 4.488 |
| Logp | 6.062 |
| F (20%) | 0.003 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 98.64% |
| Vdss | 0.747 |
| Fu | 0.82% |
| Cyp1a2-inh | 0.255 |
| Cyp1a2-sub | 0.932 |
| Cyp2c19-inh | 0.779 |
| Cyp2c19-sub | 0.956 |
| Cl | 1.882 |
| T12 | 0.045 |
| H-ht | 0.071 |
| Dili | 0.96 |
| Roa | 0.048 |
| Fdamdd | 0.056 |
| Skinsen | 0.373 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.022 |
| Bcf | 2.332 |
| Igc50 | 5.057 |
| Lc50 | 5.656 |
| Lc50dm | 5.29 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.589 |
| Nr-aromatase | 0.406 |
| Nr-er | 0.617 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.31 |
| Sr-are | 0.872 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.424 |
| Sr-mmp | 0.926 |
| Sr-p53 | 0.869 |
| Vol | 390.266 |
| Dense | 1.476 |
| Flex | 0.263 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.416 |
| Synth | 2.759 |
| Fsp3 | 0.263 |
| Mce-18 | 39.583 |
| Natural product-likeness | -0.933 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |