| General Information | |
|---|---|
| ZINC ID | ZINC000049109483 |
| Molecular Weight (Da) | 518 |
| SMILES | CC1(C)C[C@H](NC(=O)C2(O)CC2)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1 |
| Molecular Formula | C26Cl3N2O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.485 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 34 |
| LogP | 6.17 |
| Activity (Ki) in nM | 3019.952 |
| Polar Surface Area (PSA) | 71.45 |
| 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 | 0.836 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.31 |
| Ilogp | 3.97 |
| Xlogp3 | 5.92 |
| Wlogp | 6.23 |
| Mlogp | 4.36 |
| Silicos-it log p | 6.91 |
| Consensus log p | 5.48 |
| Esol log s | -6.84 |
| Esol solubility (mg/ml) | 0.0000745 |
| Esol solubility (mol/l) | 0.00000014 |
| Esol class | Poorly sol |
| Ali log s | -7.19 |
| Ali solubility (mg/ml) | 0.0000331 |
| Ali solubility (mol/l) | 6.39E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.05 |
| Silicos-it solubility (mg/ml) | 4.56E-08 |
| Silicos-it solubility (mol/l) | 8.81E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.26 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.1 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.735 |
| Logd | 4.317 |
| Logp | 6.603 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | 8.73E-06 |
| Ppb | 1.0036 |
| Vdss | 0.757 |
| Fu | 0.0095 |
| Cyp1a2-inh | 0.32 |
| Cyp1a2-sub | 0.736 |
| Cyp2c19-inh | 0.653 |
| Cyp2c19-sub | 0.085 |
| Cl | 3.741 |
| T12 | 0.018 |
| H-ht | 0.932 |
| Dili | 0.928 |
| Roa | 0.39 |
| Fdamdd | 0.964 |
| Skinsen | 0.028 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.757 |
| Bcf | 2.745 |
| Igc50 | 4.969 |
| Lc50 | 7.339 |
| Lc50dm | 6.264 |
| Nr-ar | 0.074 |
| Nr-ar-lbd | 0.368 |
| Nr-ahr | 0.824 |
| Nr-aromatase | 0.899 |
| Nr-er | 0.69 |
| Nr-er-lbd | 0.799 |
| Nr-ppar-gamma | 0.951 |
| Sr-are | 0.898 |
| Sr-atad5 | 0.58 |
| Sr-hse | 0.722 |
| Sr-mmp | 0.948 |
| Sr-p53 | 0.96 |
| Vol | 483.103 |
| Dense | 1.068 |
| Flex | 0.185 |
| 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 | 0.408 |
| Synth | 3.336 |
| Fsp3 | 0.308 |
| Mce-18 | 107.294 |
| Natural product-likeness | -0.042 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |