| General Information | |
|---|---|
| ZINC ID | ZINC000013642235 |
| Molecular Weight (Da) | 454 |
| SMILES | CCN1C(=O)C(c2ccc(Br)cc2)(c2ccc(Br)cc2)NC1=S |
| Molecular Formula | C17Br2N2O1S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.863 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 23 |
| LogP | 5.25 |
| Activity (Ki) in nM | 2187.76 |
| 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 | 1.027 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.18 |
| Ilogp | 3.59 |
| Xlogp3 | 4.59 |
| Wlogp | 3.32 |
| Mlogp | 3.37 |
| Silicos-it log p | 5.49 |
| Consensus log p | 4.07 |
| Esol log s | -5.74 |
| Esol solubility (mg/ml) | 0.000835 |
| Esol solubility (mol/l) | 0.00000184 |
| Esol class | Moderately |
| Ali log s | -5.67 |
| Ali solubility (mg/ml) | 0.000977 |
| Ali solubility (mol/l) | 0.00000215 |
| Ali class | Moderately |
| Silicos-it logsw | -7.47 |
| Silicos-it solubility (mg/ml) | 0.0000154 |
| Silicos-it solubility (mol/l) | 0.00000003 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.81 |
| 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 | 2.46 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.745 |
| Logd | 4.148 |
| Logp | 4.944 |
| F (20%) | 0.007 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 97.12% |
| Vdss | 0.875 |
| Fu | 3.83% |
| Cyp1a2-inh | 0.253 |
| Cyp1a2-sub | 0.862 |
| Cyp2c19-inh | 0.911 |
| Cyp2c19-sub | 0.96 |
| Cl | 1.402 |
| T12 | 0.093 |
| H-ht | 0.077 |
| Dili | 0.977 |
| Roa | 0.133 |
| Fdamdd | 0.095 |
| Skinsen | 0.219 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.019 |
| Bcf | 1.538 |
| Igc50 | 4.379 |
| Lc50 | 5.26 |
| Lc50dm | 5.438 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.857 |
| Nr-aromatase | 0.043 |
| Nr-er | 0.268 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.02 |
| Sr-are | 0.521 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.569 |
| Sr-mmp | 0.898 |
| Sr-p53 | 0.798 |
| Vol | 343.687 |
| Dense | 1.315 |
| Flex | 0.158 |
| 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 | 0.707 |
| Synth | 2.552 |
| Fsp3 | 0.176 |
| Mce-18 | 39.9 |
| Natural product-likeness | -0.795 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |