| General Information | |
|---|---|
| ZINC ID | ZINC000049035010 |
| Molecular Weight (Da) | 457 |
| SMILES | CC1(C)C[C@@H](NC(=O)CO)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2O1 |
| Molecular Formula | C24Cl2N2O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.43 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 4.946 |
| Activity (Ki) in nM | 45.7088 |
| 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 | 0.835 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.39 |
| Xlogp3 | 4.94 |
| Wlogp | 5.11 |
| Mlogp | 3.5 |
| Silicos-it log p | 5.72 |
| Consensus log p | 4.53 |
| Esol log s | -5.89 |
| Esol solubility (mg/ml) | 0.000593 |
| Esol solubility (mol/l) | 0.0000013 |
| Esol class | Moderately |
| Ali log s | -6.18 |
| Ali solubility (mg/ml) | 0.000304 |
| Ali solubility (mol/l) | 0.00000066 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.09 |
| Silicos-it solubility (mg/ml) | 0.00000037 |
| Silicos-it solubility (mol/l) | 8.09E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.58 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.357 |
| Logd | 4.313 |
| Logp | 5.999 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 99.59% |
| Vdss | 0.594 |
| Fu | 1.22% |
| Cyp1a2-inh | 0.732 |
| Cyp1a2-sub | 0.423 |
| Cyp2c19-inh | 0.898 |
| Cyp2c19-sub | 0.074 |
| Cl | 3.502 |
| T12 | 0.133 |
| H-ht | 0.958 |
| Dili | 0.963 |
| Roa | 0.049 |
| Fdamdd | 0.958 |
| Skinsen | 0.043 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.287 |
| Bcf | 1.319 |
| Igc50 | 4.772 |
| Lc50 | 6.73 |
| Lc50dm | 5.464 |
| Nr-ar | 0.211 |
| Nr-ar-lbd | 0.044 |
| Nr-ahr | 0.863 |
| Nr-aromatase | 0.843 |
| Nr-er | 0.293 |
| Nr-er-lbd | 0.129 |
| Nr-ppar-gamma | 0.878 |
| Sr-are | 0.732 |
| Sr-atad5 | 0.075 |
| Sr-hse | 0.382 |
| Sr-mmp | 0.87 |
| Sr-p53 | 0.876 |
| Vol | 441.856 |
| Dense | 1.032 |
| Flex | 0.208 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.548 |
| Synth | 3.097 |
| Fsp3 | 0.25 |
| Mce-18 | 80 |
| Natural product-likeness | -0.22 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |