| General Information | |
|---|---|
| ZINC ID | ZINC000040872724 |
| Molecular Weight (Da) | 465 |
| SMILES | CC(C)(C)NC(=O)N1CCN([C@H](c2ccc(Br)cc2)c2ccccc2Cl)CC1 |
| Molecular Formula | C22Br1Cl1N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.408 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 5.792 |
| Activity (Ki) in nM | 4897.788 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.98404902 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.41 |
| Ilogp | 4.32 |
| Xlogp3 | 4.86 |
| Wlogp | 4.23 |
| Mlogp | 4.38 |
| Silicos-it log p | 4.39 |
| Consensus log p | 4.44 |
| Esol log s | -5.7 |
| Esol solubility (mg/ml) | 0.000917 |
| Esol solubility (mol/l) | 0.00000197 |
| Esol class | Moderately |
| Ali log s | -5.34 |
| Ali solubility (mg/ml) | 0.00212 |
| Ali solubility (mol/l) | 0.00000455 |
| Ali class | Moderately |
| Silicos-it logsw | -7.28 |
| Silicos-it solubility (mg/ml) | 0.0000242 |
| Silicos-it solubility (mol/l) | 5.21E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.68 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.324 |
| Logd | 4.551 |
| Logp | 5.105 |
| F (20%) | 0.002 |
| F (30%) | 0.194 |
| Mdck | 9.80E-06 |
| Ppb | 0.97 |
| Vdss | 1.499 |
| Fu | 0.022 |
| Cyp1a2-inh | 0.086 |
| Cyp1a2-sub | 0.62 |
| Cyp2c19-inh | 0.932 |
| Cyp2c19-sub | 0.946 |
| Cl | 1.725 |
| T12 | 0.121 |
| H-ht | 0.638 |
| Dili | 0.559 |
| Roa | 0.061 |
| Fdamdd | 0.76 |
| Skinsen | 0.041 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.081 |
| Bcf | 1.147 |
| Igc50 | 4.052 |
| Lc50 | 6.076 |
| Lc50dm | 3.685 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.001 |
| Nr-ahr | 0.457 |
| Nr-aromatase | 0.004 |
| Nr-er | 0.248 |
| Nr-er-lbd | 0.02 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.223 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.734 |
| Sr-p53 | 0.333 |
| Vol | 421.219 |
| Dense | 1.099 |
| Flex | 0.316 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.667 |
| Synth | 2.652 |
| Fsp3 | 0.409 |
| Mce-18 | 65.161 |
| Natural product-likeness | -1.506 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |