| General Information | |
|---|---|
| ZINC ID | ZINC000095576826 |
| Molecular Weight (Da) | 495 |
| SMILES | O=C(Cc1ccc(Cl)cc1)NC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1 |
| Molecular Formula | C24Cl2F3N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.134 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 33 |
| LogP | 6.019 |
| Activity (Ki) in nM | 100 |
| Polar Surface Area (PSA) | 58.2 |
| 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 | 1.01772844 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.04 |
| Xlogp3 | 5.81 |
| Wlogp | 6.56 |
| Mlogp | 5.62 |
| Silicos-it log p | 6.58 |
| Consensus log p | 5.52 |
| Esol log s | -6.31 |
| Esol solubility (mg/ml) | 2.40E-04 |
| Esol solubility (mol/l) | 4.84E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.8 |
| Ali solubility (mg/ml) | 7.81E-05 |
| Ali solubility (mol/l) | 1.58E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.23 |
| Silicos-it solubility (mg/ml) | 2.88E-08 |
| Silicos-it solubility (mol/l) | 5.82E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.2 |
| 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 | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.89 |
| Logd | 4.226 |
| Logp | 5.121 |
| F (20%) | 0.003 |
| F (30%) | 0.001 |
| Mdck | 1.07E-05 |
| Ppb | 0.9981 |
| Vdss | 1.02 |
| Fu | 0.0064 |
| Cyp1a2-inh | 0.273 |
| Cyp1a2-sub | 0.491 |
| Cyp2c19-inh | 0.839 |
| Cyp2c19-sub | 0.181 |
| Cl | 6.657 |
| T12 | 0.08 |
| H-ht | 0.325 |
| Dili | 0.951 |
| Roa | 0.051 |
| Fdamdd | 0.121 |
| Skinsen | 0.062 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.007 |
| Bcf | 1.785 |
| Igc50 | 4.023 |
| Lc50 | 4.957 |
| Lc50dm | 6.248 |
| Nr-ar | 0.734 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.024 |
| Nr-aromatase | 0.016 |
| Nr-er | 0.352 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.718 |
| Sr-are | 0.587 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.026 |
| Sr-mmp | 0.574 |
| Sr-p53 | 0.655 |
| Vol | 457.188 |
| Dense | 1.081 |
| Flex | 20 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 3 |
| Qed | 0 |
| Synth | 0.412 |
| Fsp3 | 2.283 |
| Mce-18 | 0.167 |
| Natural product-likeness | 21 |
| Alarm nmr | -0.856 |
| Bms | 0 |
| Chelating | 1 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |