| General Information | |
|---|---|
| ZINC ID | ZINC000028344879 |
| Molecular Weight (Da) | 450 |
| SMILES | O=C(NC1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)o1 |
| Molecular Formula | C22Cl3N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.743 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 6.905 |
| Activity (Ki) in nM | 79.4328 |
| 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 | 1.106 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 4.24 |
| Xlogp3 | 6.97 |
| Wlogp | 7.03 |
| Mlogp | 4.43 |
| Silicos-it log p | 6.58 |
| Consensus log p | 5.85 |
| Esol log s | -7.12 |
| Esol solubility (mg/ml) | 0.0000339 |
| Esol solubility (mol/l) | 7.53E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.94 |
| Ali solubility (mg/ml) | 0.00000514 |
| Ali solubility (mol/l) | 1.14E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.43 |
| Silicos-it solubility (mg/ml) | 0.00000016 |
| Silicos-it solubility (mol/l) | 3.69E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.09 |
| 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 | 3.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.984 |
| Logd | 5.087 |
| Logp | 6.733 |
| F (20%) | 0.001 |
| F (30%) | 0.507 |
| Mdck | - |
| Ppb | 101.07% |
| Vdss | 2.761 |
| Fu | 0.90% |
| Cyp1a2-inh | 0.771 |
| Cyp1a2-sub | 0.171 |
| Cyp2c19-inh | 0.809 |
| Cyp2c19-sub | 0.058 |
| Cl | 3.648 |
| T12 | 0.015 |
| H-ht | 0.909 |
| Dili | 0.978 |
| Roa | 0.265 |
| Fdamdd | 0.178 |
| Skinsen | 0.057 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.347 |
| Bcf | 2.508 |
| Igc50 | 5.131 |
| Lc50 | 6.254 |
| Lc50dm | 5.571 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.232 |
| Nr-ahr | 0.922 |
| Nr-aromatase | 0.962 |
| Nr-er | 0.807 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.913 |
| Sr-are | 0.943 |
| Sr-atad5 | 0.913 |
| Sr-hse | 0.701 |
| Sr-mmp | 0.905 |
| Sr-p53 | 0.962 |
| Vol | 416.321 |
| Dense | 1.076 |
| 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 | 0.465 |
| Synth | 2.373 |
| Fsp3 | 0.273 |
| Mce-18 | 53.429 |
| Natural product-likeness | -0.857 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |