| General Information | |
|---|---|
| ZINC ID | ZINC000001542233 |
| Molecular Weight (Da) | 414 |
| SMILES | O=C(NC1CCCCC1)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)[nH]1 |
| Molecular Formula | C22Cl2N3O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.595 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 5.942 |
| Activity (Ki) in nM | 1513.56 |
| Polar Surface Area (PSA) | 57.78 |
| 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 | 1.11334693 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 4.02 |
| Xlogp3 | 6.06 |
| Wlogp | 6.11 |
| Mlogp | 3.95 |
| Silicos-it log p | 6.07 |
| Consensus log p | 5.24 |
| Esol log s | -6.35 |
| Esol solubility (mg/ml) | 0.000187 |
| Esol solubility (mol/l) | 0.00000045 |
| Esol class | Poorly sol |
| Ali log s | -7.05 |
| Ali solubility (mg/ml) | 0.0000367 |
| Ali solubility (mol/l) | 8.85E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.85 |
| Silicos-it solubility (mg/ml) | 0.00000058 |
| Silicos-it solubility (mol/l) | 1.42E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.52 |
| 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 | 2.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.66 |
| Logd | 4.998 |
| Logp | 6.241 |
| F (20%) | 0.02 |
| F (30%) | 0.574 |
| Mdck | - |
| Ppb | 99.86% |
| Vdss | 1.806 |
| Fu | 0.50% |
| Cyp1a2-inh | 0.955 |
| Cyp1a2-sub | 0.217 |
| Cyp2c19-inh | 0.893 |
| Cyp2c19-sub | 0.061 |
| Cl | 4.828 |
| T12 | 0.054 |
| H-ht | 0.532 |
| Dili | 0.974 |
| Roa | 0.504 |
| Fdamdd | 0.616 |
| Skinsen | 0.054 |
| Ec | 0.003 |
| Ei | 0.06 |
| Respiratory | 0.78 |
| Bcf | 1.847 |
| Igc50 | 4.92 |
| Lc50 | 5.712 |
| Lc50dm | 5.734 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.091 |
| Nr-ahr | 0.683 |
| Nr-aromatase | 0.961 |
| Nr-er | 0.661 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.921 |
| Sr-are | 0.905 |
| Sr-atad5 | 0.734 |
| Sr-hse | 0.839 |
| Sr-mmp | 0.939 |
| Sr-p53 | 0.967 |
| Vol | 403.317 |
| Dense | 1.024 |
| 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 | 0.541 |
| Synth | 2.202 |
| Fsp3 | 0.273 |
| Mce-18 | 51 |
| Natural product-likeness | -0.884 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |