| General Information | |
|---|---|
| ZINC ID | ZINC000013642250 |
| Molecular Weight (Da) | 466 |
| SMILES | C=CCN1C(=O)C(c2ccc(Br)cc2)(c2ccc(Br)cc2)NC1=S |
| Molecular Formula | C18Br2N2O1S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.277 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 5.518 |
| Activity (Ki) in nM | 870.964 |
| 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 | 1.30042672 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.11 |
| Ilogp | 3.69 |
| Xlogp3 | 4.94 |
| Wlogp | 3.49 |
| Mlogp | 3.52 |
| Silicos-it log p | 5.86 |
| Consensus log p | 4.3 |
| Esol log s | -5.95 |
| Esol solubility (mg/ml) | 0.000525 |
| Esol solubility (mol/l) | 0.00000113 |
| Esol class | Moderately |
| Ali log s | -6.03 |
| Ali solubility (mg/ml) | 0.000435 |
| Ali solubility (mol/l) | 0.00000093 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.51 |
| Silicos-it solubility (mg/ml) | 0.0000142 |
| Silicos-it solubility (mol/l) | 3.05E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.64 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.914 |
| Logd | 4.019 |
| Logp | 5.174 |
| F (20%) | 0.23 |
| F (30%) | 0.01 |
| Mdck | - |
| Ppb | 97.52% |
| Vdss | 1.012 |
| Fu | 2.09% |
| Cyp1a2-inh | 0.266 |
| Cyp1a2-sub | 0.744 |
| Cyp2c19-inh | 0.892 |
| Cyp2c19-sub | 0.956 |
| Cl | 1.587 |
| T12 | 0.08 |
| H-ht | 0.056 |
| Dili | 0.961 |
| Roa | 0.172 |
| Fdamdd | 0.108 |
| Skinsen | 0.193 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.029 |
| Bcf | 1.626 |
| Igc50 | 4.294 |
| Lc50 | 5.473 |
| Lc50dm | 5.141 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.849 |
| Nr-aromatase | 0.028 |
| Nr-er | 0.485 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.555 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.411 |
| Sr-mmp | 0.872 |
| Sr-p53 | 0.714 |
| Vol | 358.347 |
| Dense | 1.295 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.537 |
| Synth | 2.688 |
| Fsp3 | 0.111 |
| Mce-18 | 39.9 |
| Natural product-likeness | -0.724 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |