| General Information | |
|---|---|
| ZINC ID | ZINC000013680174 |
| Molecular Weight (Da) | 502 |
| SMILES | O=C1[C@H](c2ccccc2)N(c2ccc(Br)cc2)C(=S)N1c1ccc(Br)cc1 |
| Molecular Formula | C21Br2N2O1S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.108 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 7.14 |
| Activity (Ki) in nM | 1445.44 |
| Polar Surface Area (PSA) | 55.64 |
| 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 | 1.1051104 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.05 |
| Ilogp | 3.96 |
| Xlogp3 | 6.11 |
| Wlogp | 5.01 |
| Mlogp | 4.96 |
| Silicos-it log p | 5.59 |
| Consensus log p | 5.13 |
| Esol log s | -7.1 |
| Esol solubility (mg/ml) | 0.00004 |
| Esol solubility (mol/l) | 7.97E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.06 |
| Ali solubility (mg/ml) | 0.0000437 |
| Ali solubility (mol/l) | 8.71E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.21 |
| Silicos-it solubility (mg/ml) | 0.00000312 |
| Silicos-it solubility (mol/l) | 6.21E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.03 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.919 |
| Logd | 4.887 |
| Logp | 5.413 |
| F (20%) | 0.003 |
| F (30%) | 0.009 |
| Mdck | - |
| Ppb | 97.74% |
| Vdss | 1.078 |
| Fu | 2.50% |
| Cyp1a2-inh | 0.758 |
| Cyp1a2-sub | 0.096 |
| Cyp2c19-inh | 0.601 |
| Cyp2c19-sub | 0.088 |
| Cl | 3.05 |
| T12 | 0.537 |
| H-ht | 0.202 |
| Dili | 0.973 |
| Roa | 0.957 |
| Fdamdd | 0.974 |
| Skinsen | 0.094 |
| Ec | 0.003 |
| Ei | 0.03 |
| Respiratory | 0.056 |
| Bcf | 2.925 |
| Igc50 | 5.393 |
| Lc50 | 6.61 |
| Lc50dm | 6.694 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.069 |
| Nr-ahr | 0.615 |
| Nr-aromatase | 0.945 |
| Nr-er | 0.758 |
| Nr-er-lbd | 0.2 |
| Nr-ppar-gamma | 0.731 |
| Sr-are | 0.899 |
| Sr-atad5 | 0.361 |
| Sr-hse | 0.571 |
| Sr-mmp | 0.956 |
| Sr-p53 | 0.794 |
| Vol | 396.405 |
| Dense | 1.261 |
| Flex | 0.125 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.309 |
| Synth | 2.37 |
| Fsp3 | 0 |
| Mce-18 | 22 |
| Natural product-likeness | -0.731 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |