| General Information | |
|---|---|
| ZINC ID | ZINC000038909681 |
| Molecular Weight (Da) | 460 |
| SMILES | CC(C)C(=O)c1oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2c1N |
| Molecular Formula | C23Cl3N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.444 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 7.225 |
| Activity (Ki) in nM | 1.9055 |
| Polar Surface Area (PSA) | 69.12 |
| 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 | 1.108 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.13 |
| Ilogp | 4.07 |
| Xlogp3 | 7.69 |
| Wlogp | 7.55 |
| Mlogp | 4.31 |
| Silicos-it log p | 7.13 |
| Consensus log p | 6.15 |
| Esol log s | -7.79 |
| Esol solubility (mg/ml) | 0.00000747 |
| Esol solubility (mol/l) | 1.62E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.98 |
| Ali solubility (mg/ml) | 0.00000047 |
| Ali solubility (mol/l) | 1.04E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.07 |
| Silicos-it solubility (mg/ml) | 3.88E-08 |
| Silicos-it solubility (mol/l) | 8.43E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.64 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -8.028 |
| Logd | 4.93 |
| Logp | 6.678 |
| F (20%) | 0.002 |
| F (30%) | 0.022 |
| Mdck | - |
| Ppb | 101.77% |
| Vdss | 1.207 |
| Fu | 0.74% |
| Cyp1a2-inh | 0.927 |
| Cyp1a2-sub | 0.478 |
| Cyp2c19-inh | 0.801 |
| Cyp2c19-sub | 0.061 |
| Cl | 3.606 |
| T12 | 0.017 |
| H-ht | 0.91 |
| Dili | 0.985 |
| Roa | 0.474 |
| Fdamdd | 0.682 |
| Skinsen | 0.036 |
| Ec | 0.003 |
| Ei | 0.028 |
| Respiratory | 0.344 |
| Bcf | 3.223 |
| Igc50 | 5.384 |
| Lc50 | 7.071 |
| Lc50dm | 6.446 |
| Nr-ar | 0.039 |
| Nr-ar-lbd | 0.517 |
| Nr-ahr | 0.985 |
| Nr-aromatase | 0.944 |
| Nr-er | 0.761 |
| Nr-er-lbd | 0.696 |
| Nr-ppar-gamma | 0.718 |
| Sr-are | 0.973 |
| Sr-atad5 | 0.902 |
| Sr-hse | 0.861 |
| Sr-mmp | 0.93 |
| Sr-p53 | 0.964 |
| Vol | 428.344 |
| Dense | 1.069 |
| Flex | 0.174 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 5 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.32 |
| Synth | 2.662 |
| Fsp3 | 0.13 |
| Mce-18 | 25 |
| Natural product-likeness | -0.5 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |