| General Information | |
|---|---|
| ZINC ID | ZINC000028332602 |
| Molecular Weight (Da) | 492 |
| SMILES | CCCCOc1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)cc1C(=O)NCCC |
| Molecular Formula | C25Cl3N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.615 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 32 |
| LogP | 8.073 |
| Activity (Ki) in nM | 20.893 |
| Polar Surface Area (PSA) | 51.22 |
| 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 | 1.075 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.28 |
| Ilogp | 4.91 |
| Xlogp3 | 7.75 |
| Wlogp | 7.69 |
| Mlogp | 4.99 |
| Silicos-it log p | 8.1 |
| Consensus log p | 6.69 |
| Esol log s | -7.53 |
| Esol solubility (mg/ml) | 0.0000146 |
| Esol solubility (mol/l) | 2.96E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.67 |
| Ali solubility (mg/ml) | 0.00000105 |
| Ali solubility (mol/l) | 2.14E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.28 |
| Silicos-it solubility (mg/ml) | 2.60E-09 |
| Silicos-it solubility (mol/l) | 5.28E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.8 |
| 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 | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.376 |
| Logd | 4.727 |
| Logp | 7.363 |
| F (20%) | 0.005 |
| F (30%) | 0.592 |
| Mdck | - |
| Ppb | 101.53% |
| Vdss | 1.429 |
| Fu | 1.39% |
| Cyp1a2-inh | 0.727 |
| Cyp1a2-sub | 0.219 |
| Cyp2c19-inh | 0.878 |
| Cyp2c19-sub | 0.059 |
| Cl | 4.865 |
| T12 | 0.013 |
| H-ht | 0.39 |
| Dili | 0.942 |
| Roa | 0.293 |
| Fdamdd | 0.363 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.04 |
| Bcf | 3.442 |
| Igc50 | 5.413 |
| Lc50 | 7.302 |
| Lc50dm | 6.407 |
| Nr-ar | 0.039 |
| Nr-ar-lbd | 0.026 |
| Nr-ahr | 0.931 |
| Nr-aromatase | 0.847 |
| Nr-er | 0.474 |
| Nr-er-lbd | 0.046 |
| Nr-ppar-gamma | 0.464 |
| Sr-are | 0.918 |
| Sr-atad5 | 0.59 |
| Sr-hse | 0.64 |
| Sr-mmp | 0.895 |
| Sr-p53 | 0.925 |
| Vol | 474.129 |
| Dense | 1.034 |
| Flex | 0.526 |
| 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 | 0.312 |
| Synth | 2.308 |
| Fsp3 | 0.28 |
| Mce-18 | 19 |
| Natural product-likeness | -1.087 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |