| General Information | |
|---|---|
| ZINC ID | ZINC000040422929 |
| Molecular Weight (Da) | 454 |
| SMILES | CCCCCC(=O)N1CCN([C@H](c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)CC1 |
| Molecular Formula | C23Cl3N2O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.049 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 6.761 |
| Activity (Ki) in nM | 257.04 |
| Polar Surface Area (PSA) | 23.55 |
| 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 | 1.03044176 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 4.77 |
| Xlogp3 | 6.52 |
| Wlogp | 5.37 |
| Mlogp | 5 |
| Silicos-it log p | 6.5 |
| Consensus log p | 5.63 |
| Esol log s | -6.54 |
| Esol solubility (mg/ml) | 0.000131 |
| Esol solubility (mol/l) | 0.00000028 |
| Esol class | Poorly sol |
| Ali log s | -6.81 |
| Ali solubility (mg/ml) | 0.00007 |
| Ali solubility (mol/l) | 0.00000015 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.42 |
| Silicos-it solubility (mg/ml) | 0.00000173 |
| Silicos-it solubility (mol/l) | 3.81E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.44 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.119 |
| Logd | 4.763 |
| Logp | 6.119 |
| F (20%) | 0.003 |
| F (30%) | 0.115 |
| Mdck | - |
| Ppb | 97.73% |
| Vdss | 2.084 |
| Fu | 2.07% |
| Cyp1a2-inh | 0.285 |
| Cyp1a2-sub | 0.956 |
| Cyp2c19-inh | 0.856 |
| Cyp2c19-sub | 0.741 |
| Cl | 5.458 |
| T12 | 0.028 |
| H-ht | 0.592 |
| Dili | 0.583 |
| Roa | 0.126 |
| Fdamdd | 0.609 |
| Skinsen | 0.04 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.193 |
| Bcf | 3.235 |
| Igc50 | 5.133 |
| Lc50 | 6.652 |
| Lc50dm | 4.432 |
| Nr-ar | 0.234 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.456 |
| Nr-aromatase | 0.399 |
| Nr-er | 0.253 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.643 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.027 |
| Sr-mmp | 0.574 |
| Sr-p53 | 0.869 |
| Vol | 438.656 |
| Dense | 1.031 |
| Flex | 0.421 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.449 |
| Synth | 2.558 |
| Fsp3 | 0.435 |
| Mce-18 | 58.364 |
| Natural product-likeness | -1.113 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |