| General Information | |
|---|---|
| ZINC ID | ZINC000028121437 |
| Molecular Weight (Da) | 415 |
| SMILES | O=C(NC1CCCCC1)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)o1 |
| Molecular Formula | C22Cl2N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.939 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 6.241 |
| Activity (Ki) in nM | 501.187 |
| Polar Surface Area (PSA) | 55.13 |
| 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 | 0.73642408 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 4.2 |
| Xlogp3 | 6.34 |
| Wlogp | 6.38 |
| Mlogp | 3.95 |
| Silicos-it log p | 5.94 |
| Consensus log p | 5.36 |
| Esol log s | -6.53 |
| Esol solubility (mg/ml) | 0.000123 |
| Esol solubility (mol/l) | 0.00000029 |
| Esol class | Poorly sol |
| Ali log s | -7.29 |
| Ali solubility (mg/ml) | 0.0000214 |
| Ali solubility (mol/l) | 5.15E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.85 |
| Silicos-it solubility (mg/ml) | 0.00000058 |
| Silicos-it solubility (mol/l) | 1.41E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.33 |
| 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 | 3.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.154 |
| Logd | 5.174 |
| Logp | 6.373 |
| F (20%) | 0.002 |
| F (30%) | 0.47 |
| Mdck | - |
| Ppb | 100.35% |
| Vdss | 2.53 |
| Fu | 0.73% |
| Cyp1a2-inh | 0.786 |
| Cyp1a2-sub | 0.173 |
| Cyp2c19-inh | 0.806 |
| Cyp2c19-sub | 0.058 |
| Cl | 4.005 |
| T12 | 0.025 |
| H-ht | 0.915 |
| Dili | 0.977 |
| Roa | 0.32 |
| Fdamdd | 0.084 |
| Skinsen | 0.054 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.572 |
| Bcf | 2.087 |
| Igc50 | 5.004 |
| Lc50 | 5.932 |
| Lc50dm | 5.422 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.213 |
| Nr-ahr | 0.858 |
| Nr-aromatase | 0.967 |
| Nr-er | 0.873 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.945 |
| Sr-are | 0.935 |
| Sr-atad5 | 0.923 |
| Sr-hse | 0.712 |
| Sr-mmp | 0.907 |
| Sr-p53 | 0.961 |
| Vol | 401.11 |
| Dense | 1.032 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.538 |
| Synth | 2.235 |
| Fsp3 | 0.273 |
| Mce-18 | 51 |
| Natural product-likeness | -0.734 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |