| General Information | |
|---|---|
| ZINC ID | ZINC000040406578 |
| Molecular Weight (Da) | 495 |
| SMILES | O=C(NCC1CCCCC1)N1CCN([C@H](c2ccc(Cl)cc2)c2cccc(Cl)c2Cl)CC1 |
| Molecular Formula | C25Cl3N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.335 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 7.63 |
| Activity (Ki) in nM | 1995.26 |
| Polar Surface Area (PSA) | 35.58 |
| 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 | 1.01497459 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.9 |
| Xlogp3 | 6.81 |
| Wlogp | 5.56 |
| Mlogp | 5.36 |
| Silicos-it log p | 5.69 |
| Consensus log p | 5.66 |
| Esol log s | -7.01 |
| Esol solubility (mg/ml) | 0.0000479 |
| Esol solubility (mol/l) | 9.68E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.37 |
| Ali solubility (mg/ml) | 0.0000213 |
| Ali solubility (mol/l) | 4.31E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.26 |
| Silicos-it solubility (mg/ml) | 0.00000271 |
| Silicos-it solubility (mol/l) | 5.48E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.48 |
| 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 | 3.82 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.402 |
| Logd | 4.881 |
| Logp | 6.497 |
| F (20%) | 0.004 |
| F (30%) | 0.085 |
| Mdck | - |
| Ppb | 98.53% |
| Vdss | 1.654 |
| Fu | 1.09% |
| Cyp1a2-inh | 0.138 |
| Cyp1a2-sub | 0.956 |
| Cyp2c19-inh | 0.853 |
| Cyp2c19-sub | 0.843 |
| Cl | 4.813 |
| T12 | 0.034 |
| H-ht | 0.856 |
| Dili | 0.81 |
| Roa | 0.073 |
| Fdamdd | 0.88 |
| Skinsen | 0.038 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.482 |
| Bcf | 2.696 |
| Igc50 | 5.191 |
| Lc50 | 6.655 |
| Lc50dm | 4.387 |
| Nr-ar | 0.026 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.621 |
| Nr-aromatase | 0.081 |
| Nr-er | 0.271 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.523 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.378 |
| Sr-mmp | 0.757 |
| Sr-p53 | 0.805 |
| Vol | 475.689 |
| Dense | 1.037 |
| Flex | 0.28 |
| 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 | 0.505 |
| Synth | 2.772 |
| Fsp3 | 0.48 |
| Mce-18 | 77.892 |
| Natural product-likeness | -1.424 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |