| General Information | |
|---|---|
| ZINC ID | ZINC000028127404 |
| Molecular Weight (Da) | 496 |
| SMILES | CCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Cl |
| Molecular Formula | C24Cl4N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.635 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 31 |
| LogP | 8.463 |
| Activity (Ki) in nM | 57.544 |
| Polar Surface Area (PSA) | 41.99 |
| 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 | 1.033 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 4.54 |
| Xlogp3 | 8.6 |
| Wlogp | 8.34 |
| Mlogp | 5.71 |
| Silicos-it log p | 8.66 |
| Consensus log p | 7.17 |
| Esol log s | -8.17 |
| Esol solubility (mg/ml) | 0.00000335 |
| Esol solubility (mol/l) | 6.75E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.36 |
| Ali solubility (mg/ml) | 0.00000021 |
| Ali solubility (mol/l) | 4.39E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.76 |
| Silicos-it solubility (mg/ml) | 8.62E-10 |
| Silicos-it solubility (mol/l) | 1.74E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.22 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 3.36 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.898 |
| Logd | 3.857 |
| Logp | 7.296 |
| F (20%) | 0.003 |
| F (30%) | 0.896 |
| Mdck | - |
| Ppb | 101.95% |
| Vdss | 1.229 |
| Fu | 1.51% |
| Cyp1a2-inh | 0.647 |
| Cyp1a2-sub | 0.212 |
| Cyp2c19-inh | 0.831 |
| Cyp2c19-sub | 0.059 |
| Cl | 4.758 |
| T12 | 0.015 |
| H-ht | 0.302 |
| Dili | 0.94 |
| Roa | 0.254 |
| Fdamdd | 0.339 |
| Skinsen | 0.049 |
| Ec | 0.003 |
| Ei | 0.077 |
| Respiratory | 0.038 |
| Bcf | 3.905 |
| Igc50 | 5.631 |
| Lc50 | 7.282 |
| Lc50dm | 6.366 |
| Nr-ar | 0.045 |
| Nr-ar-lbd | 0.068 |
| Nr-ahr | 0.873 |
| Nr-aromatase | 0.788 |
| Nr-er | 0.605 |
| Nr-er-lbd | 0.042 |
| Nr-ppar-gamma | 0.914 |
| Sr-are | 0.943 |
| Sr-atad5 | 0.664 |
| Sr-hse | 0.78 |
| Sr-mmp | 0.929 |
| Sr-p53 | 0.938 |
| Vol | 463.254 |
| Dense | 1.066 |
| Flex | 0.474 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.252 |
| Synth | 2.252 |
| Fsp3 | 0.25 |
| Mce-18 | 19 |
| Natural product-likeness | -0.925 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |