| General Information | |
|---|---|
| ZINC ID | ZINC000013642241 |
| Molecular Weight (Da) | 482 |
| SMILES | CCCCN1C(=O)C(c2ccc(Br)cc2)(c2ccc(Br)cc2)NC1=S |
| Molecular Formula | C19Br2N2O1S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.988 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 6.23 |
| Activity (Ki) in nM | 1412.54 |
| 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 | 1.17919969 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.26 |
| Ilogp | 4.05 |
| Xlogp3 | 5.48 |
| Wlogp | 4.1 |
| Mlogp | 3.81 |
| Silicos-it log p | 6.25 |
| Consensus log p | 4.74 |
| Esol log s | -6.31 |
| Esol solubility (mg/ml) | 0.000238 |
| Esol solubility (mol/l) | 0.00000049 |
| Esol class | Poorly sol |
| Ali log s | -6.59 |
| Ali solubility (mg/ml) | 0.000124 |
| Ali solubility (mol/l) | 0.00000025 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.25 |
| Silicos-it solubility (mg/ml) | 0.00000272 |
| Silicos-it solubility (mol/l) | 5.64E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.35 |
| Lipinski number of violations | 0 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.337 |
| Logd | 4.618 |
| Logp | 5.698 |
| F (20%) | 0.006 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 97.73% |
| Vdss | 0.917 |
| Fu | 3.39% |
| Cyp1a2-inh | 0.275 |
| Cyp1a2-sub | 0.836 |
| Cyp2c19-inh | 0.864 |
| Cyp2c19-sub | 0.959 |
| Cl | 1.515 |
| T12 | 0.061 |
| H-ht | 0.099 |
| Dili | 0.974 |
| Roa | 0.212 |
| Fdamdd | 0.063 |
| Skinsen | 0.207 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.018 |
| Bcf | 1.853 |
| Igc50 | 4.636 |
| Lc50 | 5.574 |
| Lc50dm | 5.247 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.832 |
| Nr-aromatase | 0.05 |
| Nr-er | 0.43 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.023 |
| Sr-are | 0.677 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.545 |
| Sr-mmp | 0.928 |
| Sr-p53 | 0.805 |
| Vol | 378.279 |
| Dense | 1.269 |
| Flex | 0.263 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.611 |
| Synth | 2.548 |
| Fsp3 | 0.263 |
| Mce-18 | 39.583 |
| Natural product-likeness | -0.734 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |