| General Information | |
|---|---|
| ZINC ID | ZINC000049034928 |
| Molecular Weight (Da) | 506 |
| SMILES | CC1(C)C[C@H](NC(=O)CCO)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1 |
| Molecular Formula | C25Cl3N2O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.934 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 33 |
| LogP | 5.859 |
| Activity (Ki) in nM | 2454.709 |
| 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 | 0.827 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.53 |
| Xlogp3 | 6.03 |
| Wlogp | 6.15 |
| Mlogp | 4.16 |
| Silicos-it log p | 6.77 |
| Consensus log p | 5.33 |
| Esol log s | -6.78 |
| Esol solubility (mg/ml) | 0.0000834 |
| Esol solubility (mol/l) | 0.00000016 |
| Esol class | Poorly sol |
| Ali log s | -7.31 |
| Ali solubility (mg/ml) | 0.0000248 |
| Ali solubility (mol/l) | 4.91E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.06 |
| Silicos-it solubility (mg/ml) | 4.41E-08 |
| Silicos-it solubility (mol/l) | 8.71E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.1 |
| 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 | 4.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.554 |
| Logd | 4.107 |
| Logp | 6.278 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 9.71E-06 |
| Ppb | 1.0034 |
| Vdss | 0.702 |
| Fu | 0.0095 |
| Cyp1a2-inh | 0.604 |
| Cyp1a2-sub | 0.637 |
| Cyp2c19-inh | 0.814 |
| Cyp2c19-sub | 0.07 |
| Cl | 4.978 |
| T12 | 0.073 |
| H-ht | 0.955 |
| Dili | 0.943 |
| Roa | 0.214 |
| Fdamdd | 0.97 |
| Skinsen | 0.031 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.049 |
| Bcf | 2.837 |
| Igc50 | 4.894 |
| Lc50 | 7.073 |
| Lc50dm | 5.942 |
| Nr-ar | 0.097 |
| Nr-ar-lbd | 0.085 |
| Nr-ahr | 0.875 |
| Nr-aromatase | 0.851 |
| Nr-er | 0.606 |
| Nr-er-lbd | 0.597 |
| Nr-ppar-gamma | 0.949 |
| Sr-are | 0.851 |
| Sr-atad5 | 0.5 |
| Sr-hse | 0.642 |
| Sr-mmp | 0.933 |
| Sr-p53 | 0.938 |
| Vol | 474.363 |
| Dense | 1.063 |
| Flex | 0.25 |
| 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 | 0.416 |
| Synth | 3.191 |
| Fsp3 | 0.28 |
| Mce-18 | 82.875 |
| Natural product-likeness | -0.258 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |