| General Information | |
|---|---|
| ZINC ID | ZINC000013676249 |
| Molecular Weight (Da) | 476 |
| SMILES | S=C(Nc1ccccc1)NC(c1ccc(Br)cc1)c1ccc(Br)cc1 |
| Molecular Formula | C20Br2N2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.626 |
| HBA | 0 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 25 |
| LogP | 7.205 |
| Activity (Ki) in nM | 1819.7 |
| Polar Surface Area (PSA) | 56.15 |
| 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 | 0.80779802 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.05 |
| Ilogp | 4.06 |
| Xlogp3 | 6.1 |
| Wlogp | 5.77 |
| Mlogp | 5.42 |
| Silicos-it log p | 6.28 |
| Consensus log p | 5.53 |
| Esol log s | -6.77 |
| Esol solubility (mg/ml) | 0.0000804 |
| Esol solubility (mol/l) | 0.00000016 |
| Esol class | Poorly sol |
| Ali log s | -7.06 |
| Ali solubility (mg/ml) | 0.0000414 |
| Ali solubility (mol/l) | 0.00000008 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.29 |
| Silicos-it solubility (mg/ml) | 0.00000024 |
| Silicos-it solubility (mol/l) | 5.16E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.87 |
| Lipinski number of violations | 1 |
| 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 | 2.49 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.255 |
| Logd | 4.202 |
| Logp | 6.128 |
| F (20%) | 0.005 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 99.45% |
| Vdss | 1.579 |
| Fu | 0.70% |
| Cyp1a2-inh | 0.699 |
| Cyp1a2-sub | 0.281 |
| Cyp2c19-inh | 0.883 |
| Cyp2c19-sub | 0.129 |
| Cl | 1.796 |
| T12 | 0.046 |
| H-ht | 0.135 |
| Dili | 0.956 |
| Roa | 0.701 |
| Fdamdd | 0.743 |
| Skinsen | 0.148 |
| Ec | 0.008 |
| Ei | 0.778 |
| Respiratory | 0.021 |
| Bcf | 3.108 |
| Igc50 | 5.219 |
| Lc50 | 6.235 |
| Lc50dm | 6.581 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.449 |
| Nr-aromatase | 0.631 |
| Nr-er | 0.292 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.054 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.917 |
| Sr-mmp | 0.954 |
| Sr-p53 | 0.327 |
| Vol | 381.512 |
| Dense | 1.242 |
| Flex | 0.316 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 2 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.433 |
| Synth | 1.936 |
| Fsp3 | 0.05 |
| Mce-18 | 16 |
| Natural product-likeness | -1.284 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |