| General Information | |
|---|---|
| ZINC ID | ZINC000013680164 |
| Molecular Weight (Da) | 423 |
| SMILES | O=C1[C@@H](c2ccc(Br)cc2)N(c2ccccc2)C(=S)N1c1ccccc1 |
| Molecular Formula | C21Br1N2O1S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.485 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 6.391 |
| Activity (Ki) in nM | 6309.57 |
| 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 | 1.04483008 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.05 |
| Ilogp | 3.65 |
| Xlogp3 | 5.42 |
| Wlogp | 4.24 |
| Mlogp | 4.37 |
| Silicos-it log p | 4.93 |
| Consensus log p | 4.52 |
| Esol log s | -6.19 |
| Esol solubility (mg/ml) | 0.000271 |
| Esol solubility (mol/l) | 0.00000064 |
| Esol class | Poorly sol |
| Ali log s | -6.34 |
| Ali solubility (mg/ml) | 0.000192 |
| Ali solubility (mol/l) | 0.00000045 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.44 |
| Silicos-it solubility (mg/ml) | 0.0000155 |
| Silicos-it solubility (mol/l) | 3.66E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.03 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| 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 | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.834 |
| Logd | 4.837 |
| Logp | 4.566 |
| F (20%) | 0.007 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.47% |
| Vdss | 0.77 |
| Fu | 2.32% |
| Cyp1a2-inh | 0.79 |
| Cyp1a2-sub | 0.095 |
| Cyp2c19-inh | 0.598 |
| Cyp2c19-sub | 0.102 |
| Cl | 3.953 |
| T12 | 0.708 |
| H-ht | 0.258 |
| Dili | 0.977 |
| Roa | 0.857 |
| Fdamdd | 0.969 |
| Skinsen | 0.093 |
| Ec | 0.003 |
| Ei | 0.031 |
| Respiratory | 0.071 |
| Bcf | 2.633 |
| Igc50 | 5.219 |
| Lc50 | 6.13 |
| Lc50dm | 6.061 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.197 |
| Nr-ahr | 0.421 |
| Nr-aromatase | 0.932 |
| Nr-er | 0.795 |
| Nr-er-lbd | 0.235 |
| Nr-ppar-gamma | 0.818 |
| Sr-are | 0.866 |
| Sr-atad5 | 0.349 |
| Sr-hse | 0.128 |
| Sr-mmp | 0.939 |
| Sr-p53 | 0.695 |
| Vol | 377.122 |
| Dense | 1.119 |
| 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 | 0.402 |
| Synth | 2.261 |
| Fsp3 | 0 |
| Mce-18 | 21 |
| Natural product-likeness | -0.751 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |