| General Information | |
|---|---|
| ZINC ID | ZINC000028333390 |
| Molecular Weight (Da) | 454 |
| SMILES | CCCNC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Cl |
| Molecular Formula | C21Cl4N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.832 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 7.095 |
| Activity (Ki) in nM | 52.4807 |
| Polar Surface Area (PSA) | 41.99 |
| 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 | 0.978 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.14 |
| Ilogp | 4.09 |
| Xlogp3 | 7.16 |
| Wlogp | 7.17 |
| Mlogp | 5.1 |
| Silicos-it log p | 7.46 |
| Consensus log p | 6.2 |
| Esol log s | -7.25 |
| Esol solubility (mg/ml) | 0.0000258 |
| Esol solubility (mol/l) | 5.67E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.86 |
| Ali solubility (mg/ml) | 0.00000623 |
| Ali solubility (mol/l) | 1.37E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.59 |
| Silicos-it solubility (mg/ml) | 1.16E-08 |
| Silicos-it solubility (mol/l) | 2.56E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.99 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.774 |
| Logd | 3.465 |
| Logp | 6.404 |
| F (20%) | 0.003 |
| F (30%) | 0.683 |
| Mdck | - |
| Ppb | 101.52% |
| Vdss | 0.79 |
| Fu | 1.37% |
| Cyp1a2-inh | 0.796 |
| Cyp1a2-sub | 0.303 |
| Cyp2c19-inh | 0.867 |
| Cyp2c19-sub | 0.062 |
| Cl | 4.709 |
| T12 | 0.027 |
| H-ht | 0.329 |
| Dili | 0.923 |
| Roa | 0.258 |
| Fdamdd | 0.379 |
| Skinsen | 0.032 |
| Ec | 0.003 |
| Ei | 0.06 |
| Respiratory | 0.037 |
| Bcf | 4.125 |
| Igc50 | 5.335 |
| Lc50 | 7.15 |
| Lc50dm | 6.305 |
| Nr-ar | 0.049 |
| Nr-ar-lbd | 0.147 |
| Nr-ahr | 0.921 |
| Nr-aromatase | 0.816 |
| Nr-er | 0.684 |
| Nr-er-lbd | 0.058 |
| Nr-ppar-gamma | 0.895 |
| Sr-are | 0.948 |
| Sr-atad5 | 0.75 |
| Sr-hse | 0.75 |
| Sr-mmp | 0.927 |
| Sr-p53 | 0.954 |
| Vol | 411.366 |
| Dense | 1.099 |
| Flex | 0.316 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.416 |
| Synth | 2.195 |
| Fsp3 | 0.143 |
| Mce-18 | 19 |
| Natural product-likeness | -1.204 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |