| General Information | |
|---|---|
| ZINC ID | ZINC000049048282 |
| Molecular Weight (Da) | 435 |
| SMILES | CC1(C)C[C@@H](O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1 |
| Molecular Formula | C22Cl3N1O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.431 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 28 |
| LogP | 6.551 |
| Activity (Ki) in nM | 128.825 |
| Polar Surface Area (PSA) | 42.35 |
| 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 | 0.84941291 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.74 |
| Xlogp3 | 6.23 |
| Wlogp | 6.65 |
| Mlogp | 4.91 |
| Silicos-it log p | 6.82 |
| Consensus log p | 5.67 |
| Esol log s | -6.8 |
| Esol solubility (mg/ml) | 0.0000683 |
| Esol solubility (mol/l) | 0.00000015 |
| Esol class | Poorly sol |
| Ali log s | -6.91 |
| Ali solubility (mg/ml) | 0.0000541 |
| Ali solubility (mol/l) | 0.00000012 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.32 |
| Silicos-it solubility (mg/ml) | 0.0000002 |
| Silicos-it solubility (mol/l) | 4.73E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.53 |
| 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 | 3.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.311 |
| Logd | 4.24 |
| Logp | 6.485 |
| F (20%) | 0.003 |
| F (30%) | 0.013 |
| Mdck | - |
| Ppb | 100.88% |
| Vdss | 0.849 |
| Fu | 1.00% |
| Cyp1a2-inh | 0.788 |
| Cyp1a2-sub | 0.523 |
| Cyp2c19-inh | 0.673 |
| Cyp2c19-sub | 0.061 |
| Cl | 4.057 |
| T12 | 0.027 |
| H-ht | 0.723 |
| Dili | 0.915 |
| Roa | 0.138 |
| Fdamdd | 0.964 |
| Skinsen | 0.025 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.017 |
| Bcf | 4.166 |
| Igc50 | 5.256 |
| Lc50 | 7.489 |
| Lc50dm | 6.823 |
| Nr-ar | 0.257 |
| Nr-ar-lbd | 0.035 |
| Nr-ahr | 0.862 |
| Nr-aromatase | 0.837 |
| Nr-er | 0.446 |
| Nr-er-lbd | 0.812 |
| Nr-ppar-gamma | 0.801 |
| Sr-are | 0.855 |
| Sr-atad5 | 0.112 |
| Sr-hse | 0.424 |
| Sr-mmp | 0.939 |
| Sr-p53 | 0.912 |
| Vol | 405.325 |
| Dense | 1.068 |
| Flex | 0.087 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.473 |
| Synth | 3.055 |
| Fsp3 | 0.227 |
| Mce-18 | 80.556 |
| Natural product-likeness | 0.062 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |