| General Information | |
|---|---|
| ZINC ID | ZINC000049793423 |
| Molecular Weight (Da) | 578 |
| SMILES | CC1(C)C[C@@H](NC(=O)c2ccc3[nH]ncc3c2)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1 |
| Molecular Formula | C30Cl3N4O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 154.947 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 39 |
| LogP | 7.257 |
| Activity (Ki) in nM | 2691.535 |
| Polar Surface Area (PSA) | 79.9 |
| 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 | 1.03 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 27 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.57 |
| Xlogp3 | 7.51 |
| Wlogp | 7.96 |
| Mlogp | 5.3 |
| Silicos-it log p | 7.96 |
| Consensus log p | 6.46 |
| Esol log s | -8.34 |
| Esol solubility (mg/ml) | 0.00000266 |
| Esol solubility (mol/l) | 4.61E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.02 |
| Ali solubility (mg/ml) | 0.00000054 |
| Ali solubility (mol/l) | 9.50E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -12.77 |
| Silicos-it solubility (mg/ml) | 9.86E-11 |
| Silicos-it solubility (mol/l) | 1.71E-13 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.49 |
| 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 | 4.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.756 |
| Logd | 5.112 |
| Logp | 7.778 |
| F (20%) | 0.001 |
| F (30%) | 0.006 |
| Mdck | 7.53E-06 |
| Ppb | 1.0132 |
| Vdss | 2.24 |
| Fu | 0.0133 |
| Cyp1a2-inh | 0.666 |
| Cyp1a2-sub | 0.202 |
| Cyp2c19-inh | 0.844 |
| Cyp2c19-sub | 0.056 |
| Cl | 3.075 |
| T12 | 0.016 |
| H-ht | 0.953 |
| Dili | 0.983 |
| Roa | 0.289 |
| Fdamdd | 0.987 |
| Skinsen | 0.021 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.106 |
| Bcf | 3.601 |
| Igc50 | 5.319 |
| Lc50 | 7.285 |
| Lc50dm | 6.13 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.061 |
| Nr-ahr | 0.89 |
| Nr-aromatase | 0.916 |
| Nr-er | 0.457 |
| Nr-er-lbd | 0.8 |
| Nr-ppar-gamma | 0.95 |
| Sr-are | 0.925 |
| Sr-atad5 | 0.426 |
| Sr-hse | 0.645 |
| Sr-mmp | 0.941 |
| Sr-p53 | 0.933 |
| Vol | 546.388 |
| Dense | 1.054 |
| Flex | 0.147 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.225 |
| Synth | 3.311 |
| Fsp3 | 0.167 |
| Mce-18 | 111 |
| Natural product-likeness | -0.792 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |