| General Information | |
|---|---|
| ZINC ID | ZINC000038657011 |
| Molecular Weight (Da) | 441 |
| SMILES | CC(C)(O)C(=O)c1oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c1N |
| Molecular Formula | C23Cl2N2O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.345 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 5.555 |
| Activity (Ki) in nM | 2089.296 |
| Polar Surface Area (PSA) | 89.35 |
| 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 | 1.089 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.13 |
| Ilogp | 3.68 |
| Xlogp3 | 5.96 |
| Wlogp | 6.01 |
| Mlogp | 3.28 |
| Silicos-it log p | 5.72 |
| Consensus log p | 4.93 |
| Esol log s | -6.58 |
| Esol solubility (mg/ml) | 0.000115 |
| Esol solubility (mol/l) | 0.00000026 |
| Esol class | Poorly sol |
| Ali log s | -7.61 |
| Ali solubility (mg/ml) | 0.0000108 |
| Ali solubility (mol/l) | 2.44E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.9 |
| Silicos-it solubility (mg/ml) | 0.00000055 |
| Silicos-it solubility (mol/l) | 1.25E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.76 |
| Lipinski number of violations | 0 |
| 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 | 3.75 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.6 |
| Logd | 3.88 |
| Logp | 5.362 |
| F (20%) | 0.002 |
| F (30%) | 0.005 |
| Mdck | 1.54E-05 |
| Ppb | 1.0055 |
| Vdss | 0.567 |
| Fu | 0.0063 |
| Cyp1a2-inh | 0.934 |
| Cyp1a2-sub | 0.613 |
| Cyp2c19-inh | 0.885 |
| Cyp2c19-sub | 0.063 |
| Cl | 2.963 |
| T12 | 0.036 |
| H-ht | 0.908 |
| Dili | 0.987 |
| Roa | 0.162 |
| Fdamdd | 0.32 |
| Skinsen | 0.048 |
| Ec | 0.003 |
| Ei | 0.025 |
| Respiratory | 0.519 |
| Bcf | 2.64 |
| Igc50 | 4.883 |
| Lc50 | 6.642 |
| Lc50dm | 5.54 |
| Nr-ar | 0.037 |
| Nr-ar-lbd | 0.482 |
| Nr-ahr | 0.975 |
| Nr-aromatase | 0.958 |
| Nr-er | 0.809 |
| Nr-er-lbd | 0.785 |
| Nr-ppar-gamma | 0.942 |
| Sr-are | 0.962 |
| Sr-atad5 | 0.88 |
| Sr-hse | 0.672 |
| Sr-mmp | 0.924 |
| Sr-p53 | 0.957 |
| Vol | 421.924 |
| Dense | 1.043 |
| 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 | 1 |
| Toxicophores | 2 |
| Qed | 0.379 |
| Synth | 2.678 |
| Fsp3 | 0.13 |
| Mce-18 | 26 |
| Natural product-likeness | -0.424 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |