| General Information | |
|---|---|
| ZINC ID | ZINC000049125544 |
| Molecular Weight (Da) | 483 |
| SMILES | CC(=O)Nc1c(C(=O)C(C)(C)O)oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12 |
| Molecular Formula | C25Cl2N2O4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.727 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 33 |
| LogP | 5.422 |
| Activity (Ki) in nM | 5.3703 |
| Polar Surface Area (PSA) | 92.43 |
| 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 | 1.103 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.16 |
| Ilogp | 3.48 |
| Xlogp3 | 5.81 |
| Wlogp | 6.19 |
| Mlogp | 2.94 |
| Silicos-it log p | 6.14 |
| Consensus log p | 4.91 |
| Esol log s | -6.57 |
| Esol solubility (mg/ml) | 0.00013 |
| Esol solubility (mol/l) | 0.00000026 |
| Esol class | Poorly sol |
| Ali log s | -7.52 |
| Ali solubility (mg/ml) | 0.0000146 |
| Ali solubility (mol/l) | 3.01E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.61 |
| Silicos-it solubility (mg/ml) | 0.00000012 |
| Silicos-it solubility (mol/l) | 2.48E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.12 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 3 |
| 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 | 3.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.878 |
| Logd | 3.265 |
| Logp | 4.914 |
| F (20%) | 0.001 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 100.18% |
| Vdss | 0.674 |
| Fu | 0.82% |
| Cyp1a2-inh | 0.778 |
| Cyp1a2-sub | 0.763 |
| Cyp2c19-inh | 0.911 |
| Cyp2c19-sub | 0.072 |
| Cl | 1.075 |
| T12 | 0.095 |
| H-ht | 0.973 |
| Dili | 0.989 |
| Roa | 0.14 |
| Fdamdd | 0.04 |
| Skinsen | 0.05 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.585 |
| Bcf | 2.154 |
| Igc50 | 4.427 |
| Lc50 | 6.462 |
| Lc50dm | 4.821 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.453 |
| Nr-ahr | 0.968 |
| Nr-aromatase | 0.908 |
| Nr-er | 0.631 |
| Nr-er-lbd | 0.034 |
| Nr-ppar-gamma | 0.965 |
| Sr-are | 0.94 |
| Sr-atad5 | 0.888 |
| Sr-hse | 0.39 |
| Sr-mmp | 0.928 |
| Sr-p53 | 0.973 |
| Vol | 462.669 |
| Dense | 1.042 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.322 |
| Synth | 2.702 |
| Fsp3 | 0.16 |
| Mce-18 | 27 |
| Natural product-likeness | -0.595 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |