| General Information | |
|---|---|
| ZINC ID | ZINC000049793006 |
| Molecular Weight (Da) | 476 |
| SMILES | CC(=O)N[C@H]1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21 |
| Molecular Formula | C24Cl3N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.532 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 31 |
| LogP | 6.283 |
| Activity (Ki) in nM | 9332.543 |
| 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 | 0.791 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 4.05 |
| Xlogp3 | 6.22 |
| Wlogp | 6.79 |
| Mlogp | 4.79 |
| Silicos-it log p | 6.97 |
| Consensus log p | 5.77 |
| Esol log s | -6.87 |
| Esol solubility (mg/ml) | 0.0000636 |
| Esol solubility (mol/l) | 0.00000013 |
| Esol class | Poorly sol |
| Ali log s | -7.08 |
| Ali solubility (mg/ml) | 0.0000395 |
| Ali solubility (mol/l) | 8.29E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.25 |
| Silicos-it solubility (mg/ml) | 0.00000002 |
| Silicos-it solubility (mol/l) | 5.68E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.79 |
| 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 | 3.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.269 |
| Logd | 4.081 |
| Logp | 6.596 |
| F (20%) | 0.003 |
| F (30%) | 0.017 |
| Mdck | 8.88E-06 |
| Ppb | 1.0065 |
| Vdss | 1.041 |
| Fu | 0.0111 |
| Cyp1a2-inh | 0.615 |
| Cyp1a2-sub | 0.894 |
| Cyp2c19-inh | 0.781 |
| Cyp2c19-sub | 0.083 |
| Cl | 2.87 |
| T12 | 0.036 |
| H-ht | 0.96 |
| Dili | 0.926 |
| Roa | 0.055 |
| Fdamdd | 0.972 |
| Skinsen | 0.025 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.263 |
| Bcf | 3.69 |
| Igc50 | 5.082 |
| Lc50 | 7.401 |
| Lc50dm | 6.513 |
| Nr-ar | 0.057 |
| Nr-ar-lbd | 0.104 |
| Nr-ahr | 0.908 |
| Nr-aromatase | 0.805 |
| Nr-er | 0.654 |
| Nr-er-lbd | 0.072 |
| Nr-ppar-gamma | 0.934 |
| Sr-are | 0.886 |
| Sr-atad5 | 0.61 |
| Sr-hse | 0.733 |
| Sr-mmp | 0.905 |
| Sr-p53 | 0.934 |
| Vol | 448.277 |
| Dense | 1.058 |
| Flex | 0.167 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.439 |
| Synth | 3.083 |
| Fsp3 | 0.25 |
| Mce-18 | 83.2 |
| Natural product-likeness | -0.24 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |