| General Information | |
|---|---|
| ZINC ID | ZINC000045336683 |
| Molecular Weight (Da) | 481 |
| SMILES | CC(=O)N1CCN(C[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)CC1 |
| Molecular Formula | C24Cl3N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.675 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 5.509 |
| Activity (Ki) in nM | 446.684 |
| Polar Surface Area (PSA) | 26.79 |
| 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 | 0.85078978 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.46 |
| Ilogp | 4.63 |
| Xlogp3 | 5.51 |
| Wlogp | 4.3 |
| Mlogp | 4.62 |
| Silicos-it log p | 4.95 |
| Consensus log p | 4.8 |
| Esol log s | -6.25 |
| Esol solubility (mg/ml) | 0.000271 |
| Esol solubility (mol/l) | 0.00000056 |
| Esol class | Poorly sol |
| Ali log s | -5.83 |
| Ali solubility (mg/ml) | 0.000709 |
| Ali solubility (mol/l) | 0.00000147 |
| Ali class | Moderately |
| Silicos-it logsw | -7.39 |
| Silicos-it solubility (mg/ml) | 0.0000195 |
| Silicos-it solubility (mol/l) | 4.06E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.32 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 2 |
| Synthetic accessibility | 3.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.381 |
| Logd | 4.532 |
| Logp | 5.7 |
| F (20%) | 0.063 |
| F (30%) | 0.01 |
| Mdck | - |
| Ppb | 97.43% |
| Vdss | 1.704 |
| Fu | 1.40% |
| Cyp1a2-inh | 0.428 |
| Cyp1a2-sub | 0.951 |
| Cyp2c19-inh | 0.844 |
| Cyp2c19-sub | 0.921 |
| Cl | 4.682 |
| T12 | 0.03 |
| H-ht | 0.981 |
| Dili | 0.941 |
| Roa | 0.823 |
| Fdamdd | 0.285 |
| Skinsen | 0.589 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.953 |
| Bcf | 2.121 |
| Igc50 | 4.327 |
| Lc50 | 5.414 |
| Lc50dm | 5.162 |
| Nr-ar | 0.59 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.209 |
| Nr-aromatase | 0.032 |
| Nr-er | 0.405 |
| Nr-er-lbd | 0.034 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.803 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.035 |
| Sr-mmp | 0.282 |
| Sr-p53 | 0.706 |
| Vol | 458.393 |
| Dense | 1.045 |
| Flex | 0.2 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.556 |
| Synth | 3.087 |
| Fsp3 | 0.458 |
| Mce-18 | 80.829 |
| Natural product-likeness | -1.175 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |