| General Information | |
|---|---|
| ZINC ID | ZINC000045338902 |
| Molecular Weight (Da) | 481 |
| SMILES | O=C1[C@@H](Cc2ccc(F)c(F)c2)CC[C@H](c2ccc(Cl)cc2Cl)N1c1ccc(Cl)cc1 |
| Molecular Formula | C24Cl3F2N1O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.933 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 7.835 |
| Activity (Ki) in nM | 109.648 |
| Polar Surface Area (PSA) | 20.31 |
| 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 | 1.16662609 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.21 |
| Ilogp | 4.25 |
| Xlogp3 | 7.31 |
| Wlogp | 7.79 |
| Mlogp | 6.85 |
| Silicos-it log p | 7.58 |
| Consensus log p | 6.76 |
| Esol log s | -7.59 |
| Esol solubility (mg/ml) | 0.0000123 |
| Esol solubility (mol/l) | 2.56E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.56 |
| Ali solubility (mg/ml) | 0.0000131 |
| Ali solubility (mol/l) | 2.73E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.24 |
| Silicos-it solubility (mg/ml) | 2.79E-08 |
| Silicos-it solubility (mol/l) | 5.79E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.04 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.737 |
| Logd | 5.103 |
| Logp | 6.87 |
| F (20%) | 0.001 |
| F (30%) | 0.019 |
| Mdck | - |
| Ppb | 101.47% |
| Vdss | 0.761 |
| Fu | 0.91% |
| Cyp1a2-inh | 0.259 |
| Cyp1a2-sub | 0.762 |
| Cyp2c19-inh | 0.759 |
| Cyp2c19-sub | 0.152 |
| Cl | 3.857 |
| T12 | 0.012 |
| H-ht | 0.291 |
| Dili | 0.903 |
| Roa | 0.073 |
| Fdamdd | 0.966 |
| Skinsen | 0.048 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.085 |
| Bcf | 3.618 |
| Igc50 | 5.271 |
| Lc50 | 6.678 |
| Lc50dm | 6.997 |
| Nr-ar | 0.362 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.198 |
| Nr-aromatase | 0.878 |
| Nr-er | 0.431 |
| Nr-er-lbd | 0.058 |
| Nr-ppar-gamma | 0.095 |
| Sr-are | 0.849 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.047 |
| Sr-mmp | 0.855 |
| Sr-p53 | 0.84 |
| Vol | 440.625 |
| Dense | 1.087 |
| Flex | 0.16 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.375 |
| Synth | 3.13 |
| Fsp3 | 0.208 |
| Mce-18 | 78.621 |
| Natural product-likeness | -0.832 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |