| General Information | |
|---|---|
| ZINC ID | ZINC000049036821 |
| Molecular Weight (Da) | 433 |
| SMILES | CC1(C)CC(=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1 |
| Molecular Formula | C22Cl3N1O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.591 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 28 |
| LogP | 6.92 |
| Activity (Ki) in nM | 1288.25 |
| Polar Surface Area (PSA) | 39.19 |
| 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 | 0.911 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.18 |
| Ilogp | 3.89 |
| Xlogp3 | 6.43 |
| Wlogp | 7.12 |
| Mlogp | 4.83 |
| Silicos-it log p | 7.41 |
| Consensus log p | 5.94 |
| Esol log s | -6.92 |
| Esol solubility (mg/ml) | 0.0000523 |
| Esol solubility (mol/l) | 0.00000012 |
| Esol class | Poorly sol |
| Ali log s | -7.05 |
| Ali solubility (mg/ml) | 0.0000389 |
| Ali solubility (mol/l) | 8.98E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.02 |
| Silicos-it solubility (mg/ml) | 4.12E-08 |
| Silicos-it solubility (mol/l) | 9.53E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.37 |
| 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 | 3.32 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.545 |
| Logd | 4.239 |
| Logp | 6.786 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | 9.06E-06 |
| Ppb | 1.0158 |
| Vdss | 0.544 |
| Fu | 0.0081 |
| Cyp1a2-inh | 0.703 |
| Cyp1a2-sub | 0.317 |
| Cyp2c19-inh | 0.732 |
| Cyp2c19-sub | 0.058 |
| Cl | 5.074 |
| T12 | 0.018 |
| H-ht | 0.65 |
| Dili | 0.95 |
| Roa | 0.392 |
| Fdamdd | 0.33 |
| Skinsen | 0.021 |
| Ec | 0.003 |
| Ei | 0.046 |
| Respiratory | 0.108 |
| Bcf | 4.216 |
| Igc50 | 5.315 |
| Lc50 | 7.607 |
| Lc50dm | 6.551 |
| Nr-ar | 0.26 |
| Nr-ar-lbd | 0.144 |
| Nr-ahr | 0.942 |
| Nr-aromatase | 0.795 |
| Nr-er | 0.602 |
| Nr-er-lbd | 0.882 |
| Nr-ppar-gamma | 0.187 |
| Sr-are | 0.879 |
| Sr-atad5 | 0.624 |
| Sr-hse | 0.395 |
| Sr-mmp | 0.911 |
| Sr-p53 | 0.797 |
| Vol | 402.688 |
| Dense | 1.07 |
| Flex | 0.083 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.433 |
| Synth | 2.557 |
| Fsp3 | 0.182 |
| Mce-18 | 53.846 |
| Natural product-likeness | -0.269 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |