| General Information | |
|---|---|
| ZINC ID | ZINC000042922873 |
| Molecular Weight (Da) | 400 |
| SMILES | Cc1ccccc1[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)NC(C)(C)C)CC1 |
| Molecular Formula | C23Cl1N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.826 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 5.529 |
| Activity (Ki) in nM | 331.131 |
| 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 | 0.95693671 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 4.14 |
| Xlogp3 | 4.53 |
| Wlogp | 3.78 |
| Mlogp | 4.01 |
| Silicos-it log p | 4.24 |
| Consensus log p | 4.14 |
| Esol log s | -5.09 |
| Esol solubility (mg/ml) | 0.00322 |
| Esol solubility (mol/l) | 0.00000804 |
| Esol class | Moderately |
| Ali log s | -5 |
| Ali solubility (mg/ml) | 0.00401 |
| Ali solubility (mol/l) | 0.00001 |
| Ali class | Moderately |
| Silicos-it logsw | -6.88 |
| Silicos-it solubility (mg/ml) | 0.0000527 |
| Silicos-it solubility (mol/l) | 0.00000013 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.52 |
| Lipinski number of violations | 0 |
| 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 | 3.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.265 |
| Logd | 4.54 |
| Logp | 4.739 |
| F (20%) | 0.007 |
| F (30%) | 0.062 |
| Mdck | - |
| Ppb | 96.29% |
| Vdss | 1.279 |
| Fu | 2.27% |
| Cyp1a2-inh | 0.045 |
| Cyp1a2-sub | 0.663 |
| Cyp2c19-inh | 0.92 |
| Cyp2c19-sub | 0.953 |
| Cl | 3.008 |
| T12 | 0.071 |
| H-ht | 0.863 |
| Dili | 0.792 |
| Roa | 0.066 |
| Fdamdd | 0.726 |
| Skinsen | 0.037 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.318 |
| Bcf | 0.901 |
| Igc50 | 3.569 |
| Lc50 | 5.189 |
| Lc50dm | 3.439 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.001 |
| Nr-ahr | 0.03 |
| Nr-aromatase | 0.005 |
| Nr-er | 0.417 |
| Nr-er-lbd | 0.612 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.391 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.658 |
| Sr-p53 | 0.182 |
| Vol | 419.231 |
| Dense | 0.952 |
| 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 | - |
| Toxicophores | 0 |
| Qed | 0.799 |
| Synth | 2.596 |
| Fsp3 | 0.435 |
| Mce-18 | 64.848 |
| Natural product-likeness | -1.462 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |