| General Information | |
|---|---|
| ZINC ID | ZINC000040872921 |
| Molecular Weight (Da) | 505 |
| SMILES | O=C(NC1CCCCCC1)N1CCN([C@H](c2ccc(Br)cc2)c2ccccc2Cl)CC1 |
| Molecular Formula | C25Br1Cl1N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.218 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 7.175 |
| Activity (Ki) in nM | 48.9779 |
| 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 | 1.094 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.73 |
| Xlogp3 | 6.22 |
| Wlogp | 5.16 |
| Mlogp | 4.99 |
| Silicos-it log p | 4.93 |
| Consensus log p | 5.2 |
| Esol log s | -6.78 |
| Esol solubility (mg/ml) | 0.0000839 |
| Esol solubility (mol/l) | 0.00000016 |
| Esol class | Poorly sol |
| Ali log s | -6.75 |
| Ali solubility (mg/ml) | 0.0000892 |
| Ali solubility (mol/l) | 0.00000017 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.74 |
| Silicos-it solubility (mg/ml) | 0.0000091 |
| Silicos-it solubility (mol/l) | 0.00000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.96 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.103 |
| Logd | 4.638 |
| Logp | 6.053 |
| F (20%) | 0.002 |
| F (30%) | 0.01 |
| Mdck | - |
| Ppb | 97.29% |
| Vdss | 1.522 |
| Fu | 0.68% |
| Cyp1a2-inh | 0.178 |
| Cyp1a2-sub | 0.911 |
| Cyp2c19-inh | 0.849 |
| Cyp2c19-sub | 0.858 |
| Cl | 3.01 |
| T12 | 0.038 |
| H-ht | 0.85 |
| Dili | 0.491 |
| Roa | 0.237 |
| Fdamdd | 0.825 |
| Skinsen | 0.082 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.732 |
| Bcf | 0.987 |
| Igc50 | 4.956 |
| Lc50 | 6.426 |
| Lc50dm | 4.015 |
| Nr-ar | 0.239 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.491 |
| Nr-aromatase | 0.053 |
| Nr-er | 0.272 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.424 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.272 |
| Sr-mmp | 0.766 |
| Sr-p53 | 0.761 |
| Vol | 464.55 |
| Dense | 1.083 |
| Flex | 0.231 |
| 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 | 0.5 |
| Synth | 2.659 |
| Fsp3 | 0.48 |
| Mce-18 | 75.486 |
| Natural product-likeness | -1.417 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |