| General Information | |
|---|---|
| ZINC ID | ZINC000013642244 |
| Molecular Weight (Da) | 482 |
| SMILES | CC(C)CN1C(=O)C(c2ccc(Br)cc2)(c2ccc(Br)cc2)NC1=S |
| Molecular Formula | C19Br2N2O1S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.859 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 6.093 |
| Activity (Ki) in nM | 1778.28 |
| 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 | 1.02038013 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.94 |
| Xlogp3 | 5.56 |
| Wlogp | 3.96 |
| Mlogp | 3.81 |
| Silicos-it log p | 6.08 |
| Consensus log p | 4.67 |
| Esol log s | -6.42 |
| Esol solubility (mg/ml) | 0.000182 |
| Esol solubility (mol/l) | 0.00000037 |
| Esol class | Poorly sol |
| Ali log s | -6.67 |
| Ali solubility (mg/ml) | 0.000102 |
| Ali solubility (mol/l) | 0.00000021 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.88 |
| Silicos-it solubility (mg/ml) | 0.00000643 |
| Silicos-it solubility (mol/l) | 1.33E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.29 |
| 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 | -6.315 |
| Logd | 4.72 |
| Logp | 5.617 |
| F (20%) | 0.006 |
| F (30%) | 0.014 |
| Mdck | - |
| Ppb | 97.67% |
| Vdss | 1.021 |
| Fu | 4.29% |
| Cyp1a2-inh | 0.179 |
| Cyp1a2-sub | 0.722 |
| Cyp2c19-inh | 0.857 |
| Cyp2c19-sub | 0.964 |
| Cl | 1.467 |
| T12 | 0.061 |
| H-ht | 0.086 |
| Dili | 0.978 |
| Roa | 0.172 |
| Fdamdd | 0.073 |
| Skinsen | 0.211 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.016 |
| Bcf | 2.092 |
| Igc50 | 4.603 |
| Lc50 | 5.468 |
| Lc50dm | 5.38 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.85 |
| Nr-aromatase | 0.059 |
| Nr-er | 0.317 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.024 |
| Sr-are | 0.564 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.513 |
| Sr-mmp | 0.925 |
| Sr-p53 | 0.778 |
| Vol | 378.279 |
| Dense | 1.269 |
| Flex | 0.211 |
| 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 | 0.635 |
| Synth | 2.62 |
| Fsp3 | 0.263 |
| Mce-18 | 41.667 |
| Natural product-likeness | -0.767 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |