| General Information | |
|---|---|
| ZINC ID | ZINC000028345239 |
| Molecular Weight (Da) | 431 |
| SMILES | Cn1c(C(=O)NN2CCOCC2)nc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C21Cl2N4O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.737 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 4.381 |
| Activity (Ki) in nM | 3090.3 |
| Polar Surface Area (PSA) | 59.39 |
| 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 | 0.842 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.02 |
| Xlogp3 | 4.06 |
| Wlogp | 3.66 |
| Mlogp | 2.91 |
| Silicos-it log p | 3.79 |
| Consensus log p | 3.49 |
| Esol log s | -5.18 |
| Esol solubility (mg/ml) | 0.00288 |
| Esol solubility (mol/l) | 0.00000667 |
| Esol class | Moderately |
| Ali log s | -5.01 |
| Ali solubility (mg/ml) | 0.0042 |
| Ali solubility (mol/l) | 0.00000974 |
| Ali class | Moderately |
| Silicos-it logsw | -7.14 |
| Silicos-it solubility (mg/ml) | 0.000031 |
| Silicos-it solubility (mol/l) | 7.19E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.05 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.897 |
| Logd | 4.019 |
| Logp | 3.849 |
| F (20%) | 0.005 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 98.60% |
| Vdss | 0.884 |
| Fu | 1.32% |
| Cyp1a2-inh | 0.422 |
| Cyp1a2-sub | 0.705 |
| Cyp2c19-inh | 0.92 |
| Cyp2c19-sub | 0.345 |
| Cl | 10.474 |
| T12 | 0.082 |
| H-ht | 0.672 |
| Dili | 0.973 |
| Roa | 0.552 |
| Fdamdd | 0.077 |
| Skinsen | 0.034 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.281 |
| Bcf | 1.599 |
| Igc50 | 3.764 |
| Lc50 | 5.501 |
| Lc50dm | 5.752 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.782 |
| Nr-aromatase | 0.523 |
| Nr-er | 0.661 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.6 |
| Sr-are | 0.767 |
| Sr-atad5 | 0.032 |
| Sr-hse | 0.017 |
| Sr-mmp | 0.635 |
| Sr-p53 | 0.887 |
| Vol | 405.808 |
| Dense | 1.06 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.678 |
| Synth | 2.527 |
| Fsp3 | 0.238 |
| Mce-18 | 50.769 |
| Natural product-likeness | -1.13 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |