| General Information | |
|---|---|
| ZINC ID | ZINC000028129636 |
| Molecular Weight (Da) | 474 |
| SMILES | O=C(NC1CCCCCC1)c1ccc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1 |
| Molecular Formula | C25Cl3N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.936 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 8.089 |
| Activity (Ki) in nM | 34.6737 |
| 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 | 1.139 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.28 |
| Ilogp | 4.65 |
| Xlogp3 | 7.99 |
| Wlogp | 7.83 |
| Mlogp | 5.44 |
| Silicos-it log p | 7.43 |
| Consensus log p | 6.67 |
| Esol log s | -7.91 |
| Esol solubility (mg/ml) | 0.00000581 |
| Esol solubility (mol/l) | 1.23E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.72 |
| Ali solubility (mg/ml) | 0.00000089 |
| Ali solubility (mol/l) | 1.89E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.47 |
| Silicos-it solubility (mg/ml) | 1.59E-08 |
| Silicos-it solubility (mol/l) | 3.37E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.52 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.541 |
| Logd | 4.658 |
| Logp | 7.481 |
| F (20%) | 0.058 |
| F (30%) | 0.9 |
| Mdck | - |
| Ppb | 100.87% |
| Vdss | 1.801 |
| Fu | 0.86% |
| Cyp1a2-inh | 0.618 |
| Cyp1a2-sub | 0.193 |
| Cyp2c19-inh | 0.738 |
| Cyp2c19-sub | 0.059 |
| Cl | 3.569 |
| T12 | 0.009 |
| H-ht | 0.383 |
| Dili | 0.939 |
| Roa | 0.685 |
| Fdamdd | 0.325 |
| Skinsen | 0.082 |
| Ec | 0.003 |
| Ei | 0.028 |
| Respiratory | 0.065 |
| Bcf | 3.646 |
| Igc50 | 5.489 |
| Lc50 | 6.692 |
| Lc50dm | 6.1 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.099 |
| Nr-ahr | 0.528 |
| Nr-aromatase | 0.742 |
| Nr-er | 0.58 |
| Nr-er-lbd | 0.082 |
| Nr-ppar-gamma | 0.94 |
| Sr-are | 0.916 |
| Sr-atad5 | 0.713 |
| Sr-hse | 0.709 |
| Sr-mmp | 0.925 |
| Sr-p53 | 0.933 |
| Vol | 456.783 |
| Dense | 1.034 |
| Flex | 0.192 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.392 |
| Synth | 2.189 |
| Fsp3 | 0.28 |
| Mce-18 | 53.625 |
| Natural product-likeness | -1.023 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |