| General Information | |
|---|---|
| ZINC ID | ZINC000049109507 |
| Molecular Weight (Da) | 449 |
| SMILES | CO[C@@H]1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21 |
| Molecular Formula | C23Cl3N1O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.182 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 6.959 |
| Activity (Ki) in nM | 3801.894 |
| Polar Surface Area (PSA) | 31.35 |
| 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 | 0.842 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.26 |
| Ilogp | 4.27 |
| Xlogp3 | 6.76 |
| Wlogp | 7.3 |
| Mlogp | 5.11 |
| Silicos-it log p | 7.36 |
| Consensus log p | 6.16 |
| Esol log s | -7.14 |
| Esol solubility (mg/ml) | 0.0000323 |
| Esol solubility (mol/l) | 0.00000007 |
| Esol class | Poorly sol |
| Ali log s | -7.22 |
| Ali solubility (mg/ml) | 0.0000268 |
| Ali solubility (mol/l) | 5.96E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.01 |
| Silicos-it solubility (mg/ml) | 4.35E-08 |
| Silicos-it solubility (mol/l) | 9.68E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.24 |
| 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 | 3.99 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.551 |
| Logd | 4.792 |
| Logp | 7.182 |
| F (20%) | 0.003 |
| F (30%) | 0.124 |
| Mdck | 7.03E-06 |
| Ppb | 1.0124 |
| Vdss | 1.281 |
| Fu | 0.0171 |
| Cyp1a2-inh | 0.399 |
| Cyp1a2-sub | 0.794 |
| Cyp2c19-inh | 0.5 |
| Cyp2c19-sub | 0.067 |
| Cl | 4.799 |
| T12 | 0.019 |
| H-ht | 0.865 |
| Dili | 0.947 |
| Roa | 0.162 |
| Fdamdd | 0.923 |
| Skinsen | 0.026 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.02 |
| Bcf | 4.263 |
| Igc50 | 5.368 |
| Lc50 | 7.887 |
| Lc50dm | 6.808 |
| Nr-ar | 0.045 |
| Nr-ar-lbd | 0.079 |
| Nr-ahr | 0.847 |
| Nr-aromatase | 0.849 |
| Nr-er | 0.37 |
| Nr-er-lbd | 0.804 |
| Nr-ppar-gamma | 0.098 |
| Sr-are | 0.891 |
| Sr-atad5 | 0.063 |
| Sr-hse | 0.544 |
| Sr-mmp | 0.938 |
| Sr-p53 | 0.913 |
| Vol | 422.621 |
| Dense | 1.058 |
| Flex | 0.13 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.413 |
| Synth | 3.147 |
| Fsp3 | 0.261 |
| Mce-18 | 80.172 |
| Natural product-likeness | 0.121 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |