| General Information | |
|---|---|
| ZINC ID | ZINC000028333871 |
| Molecular Weight (Da) | 462 |
| SMILES | CCCCCCNC(=O)c1ccc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1 |
| Molecular Formula | C24Cl3N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.396 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 8.016 |
| Activity (Ki) in nM | 42.658 |
| 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 | 1.107 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 4.9 |
| Xlogp3 | 7.97 |
| Wlogp | 7.69 |
| Mlogp | 5.24 |
| Silicos-it log p | 8.02 |
| Consensus log p | 6.76 |
| Esol log s | -7.57 |
| Esol solubility (mg/ml) | 0.0000123 |
| Esol solubility (mol/l) | 2.66E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.7 |
| Ali solubility (mg/ml) | 0.00000091 |
| Ali solubility (mol/l) | 1.98E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.18 |
| Silicos-it solubility (mg/ml) | 3.04E-09 |
| Silicos-it solubility (mol/l) | 6.59E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.46 |
| 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 | 3 |
| Synthetic accessibility | 3.23 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.174 |
| Logd | 4.669 |
| Logp | 7.49 |
| F (20%) | 0.014 |
| F (30%) | 0.927 |
| Mdck | - |
| Ppb | 100.99% |
| Vdss | 1.725 |
| Fu | 1.13% |
| Cyp1a2-inh | 0.719 |
| Cyp1a2-sub | 0.204 |
| Cyp2c19-inh | 0.827 |
| Cyp2c19-sub | 0.057 |
| Cl | 4.322 |
| T12 | 0.016 |
| H-ht | 0.232 |
| Dili | 0.94 |
| Roa | 0.258 |
| Fdamdd | 0.246 |
| Skinsen | 0.07 |
| Ec | 0.003 |
| Ei | 0.086 |
| Respiratory | 0.045 |
| Bcf | 3.786 |
| Igc50 | 5.528 |
| Lc50 | 6.923 |
| Lc50dm | 6.103 |
| Nr-ar | 0.04 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.707 |
| Nr-aromatase | 0.775 |
| Nr-er | 0.736 |
| Nr-er-lbd | 0.024 |
| Nr-ppar-gamma | 0.872 |
| Sr-are | 0.911 |
| Sr-atad5 | 0.785 |
| Sr-hse | 0.544 |
| Sr-mmp | 0.89 |
| Sr-p53 | 0.921 |
| Vol | 448.043 |
| Dense | 1.027 |
| Flex | 0.474 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.349 |
| Synth | 2.133 |
| Fsp3 | 0.25 |
| Mce-18 | 18 |
| Natural product-likeness | -0.903 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |