| General Information | |
|---|---|
| ZINC ID | ZINC000040874264 |
| Molecular Weight (Da) | 491 |
| SMILES | O=C(NC1CCCCC1)N1CCN([C@@H](c2ccc(Br)cc2)c2ccccc2Cl)CC1 |
| Molecular Formula | C24Br1Cl1N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.617 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 6.719 |
| Activity (Ki) in nM | 63.0957 |
| 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 | 1.082 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.46 |
| Ilogp | 4.61 |
| Xlogp3 | 5.68 |
| Wlogp | 4.77 |
| Mlogp | 4.79 |
| Silicos-it log p | 4.7 |
| Consensus log p | 4.91 |
| Esol log s | -6.36 |
| Esol solubility (mg/ml) | 0.000213 |
| Esol solubility (mol/l) | 0.00000043 |
| Esol class | Poorly sol |
| Ali log s | -6.19 |
| Ali solubility (mg/ml) | 0.000315 |
| Ali solubility (mol/l) | 0.00000064 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.48 |
| Silicos-it solubility (mg/ml) | 0.0000162 |
| Silicos-it solubility (mol/l) | 0.00000003 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.26 |
| 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 | 3.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.915 |
| Logd | 4.432 |
| Logp | 5.612 |
| F (20%) | 0.002 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 96.98% |
| Vdss | 1.324 |
| Fu | 0.82% |
| Cyp1a2-inh | 0.193 |
| Cyp1a2-sub | 0.824 |
| Cyp2c19-inh | 0.88 |
| Cyp2c19-sub | 0.897 |
| Cl | 2.978 |
| T12 | 0.015 |
| H-ht | 0.925 |
| Dili | 0.633 |
| Roa | 0.222 |
| Fdamdd | 0.892 |
| Skinsen | 0.087 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.694 |
| Bcf | 0.876 |
| Igc50 | 4.735 |
| Lc50 | 6.331 |
| Lc50dm | 4.18 |
| Nr-ar | 0.104 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.093 |
| Nr-aromatase | 0.188 |
| Nr-er | 0.302 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.497 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.139 |
| Sr-mmp | 0.678 |
| Sr-p53 | 0.508 |
| Vol | 447.254 |
| Dense | 1.094 |
| Flex | 0.24 |
| 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 | 0.583 |
| Synth | 2.639 |
| Fsp3 | 0.458 |
| Mce-18 | 75 |
| Natural product-likeness | -1.464 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |