| General Information | |
|---|---|
| ZINC ID | ZINC000013680154 |
| Molecular Weight (Da) | 432 |
| SMILES | O=C1[C@@H](c2ccc(Cl)cc2)N(c2cccc(Cl)c2)C(=O)N1c1cccc(Cl)c1 |
| Molecular Formula | C21Cl3N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.286 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 6.737 |
| Activity (Ki) in nM | 3311.31 |
| Polar Surface Area (PSA) | 40.62 |
| 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 | 1.156 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.05 |
| Ilogp | 3.79 |
| Xlogp3 | 6.02 |
| Wlogp | 5.28 |
| Mlogp | 5.19 |
| Silicos-it log p | 4.7 |
| Consensus log p | 4.99 |
| Esol log s | -6.59 |
| Esol solubility (mg/ml) | 0.000112 |
| Esol solubility (mol/l) | 0.00000025 |
| Esol class | Poorly sol |
| Ali log s | -6.65 |
| Ali solubility (mg/ml) | 0.0000964 |
| Ali solubility (mol/l) | 0.00000022 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.22 |
| Silicos-it solubility (mg/ml) | 0.00000259 |
| Silicos-it solubility (mol/l) | 0 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.66 |
| 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 | 2.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.055 |
| Logd | 4.66 |
| Logp | 5.665 |
| F (20%) | 0.003 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 99.81% |
| Vdss | 0.29 |
| Fu | 0.96% |
| Cyp1a2-inh | 0.81 |
| Cyp1a2-sub | 0.209 |
| Cyp2c19-inh | 0.515 |
| Cyp2c19-sub | 0.081 |
| Cl | 4.578 |
| T12 | 0.567 |
| H-ht | 0.402 |
| Dili | 0.935 |
| Roa | 0.228 |
| Fdamdd | 0.94 |
| Skinsen | 0.109 |
| Ec | 0.003 |
| Ei | 0.04 |
| Respiratory | 0.094 |
| Bcf | 2.718 |
| Igc50 | 5.236 |
| Lc50 | 5.975 |
| Lc50dm | 6.218 |
| Nr-ar | 0.032 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.735 |
| Nr-aromatase | 0.86 |
| Nr-er | 0.804 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.111 |
| Sr-are | 0.896 |
| Sr-atad5 | 0.173 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.958 |
| Sr-p53 | 0.861 |
| Vol | 393.752 |
| Dense | 1.092 |
| Flex | 0.125 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.435 |
| Synth | 2.299 |
| Fsp3 | 0 |
| Mce-18 | 23 |
| Natural product-likeness | -0.862 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |