| General Information | |
|---|---|
| ZINC ID | ZINC000073293274 |
| Molecular Weight (Da) | 456 |
| SMILES | CN(Cc1ccccc1)C(=O)N1CC(O[C@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1 |
| Molecular Formula | C24Cl2N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.292 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 5.716 |
| Activity (Ki) in nM | 1.5136 |
| Polar Surface Area (PSA) | 45.67 |
| 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 | 1.117 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.9 |
| Xlogp3 | 4.63 |
| Wlogp | 4.57 |
| Mlogp | 3.63 |
| Silicos-it log p | 4.52 |
| Consensus log p | 4.25 |
| Esol log s | -5.49 |
| Esol solubility (mg/ml) | 0.00148 |
| Esol solubility (mol/l) | 0.00000325 |
| Esol class | Moderately |
| Ali log s | -5.31 |
| Ali solubility (mg/ml) | 0.00221 |
| Ali solubility (mol/l) | 0.00000484 |
| Ali class | Moderately |
| Silicos-it logsw | -7.96 |
| Silicos-it solubility (mg/ml) | 0.00000499 |
| Silicos-it solubility (mol/l) | 1.09E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.8 |
| 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 | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.174 |
| Logd | 3.771 |
| Logp | 4.694 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 97.38% |
| Vdss | 1.337 |
| Fu | 1.36% |
| Cyp1a2-inh | 0.097 |
| Cyp1a2-sub | 0.582 |
| Cyp2c19-inh | 0.975 |
| Cyp2c19-sub | 0.915 |
| Cl | 2.705 |
| T12 | 0.165 |
| H-ht | 0.628 |
| Dili | 0.916 |
| Roa | 0.2 |
| Fdamdd | 0.859 |
| Skinsen | 0.056 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.795 |
| Bcf | 1.864 |
| Igc50 | 4.323 |
| Lc50 | 6.83 |
| Lc50dm | 5.404 |
| Nr-ar | 0.403 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.104 |
| Nr-aromatase | 0.875 |
| Nr-er | 0.556 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.227 |
| Sr-are | 0.371 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.38 |
| Sr-mmp | 0.885 |
| Sr-p53 | 0.678 |
| Vol | 444.063 |
| Dense | 1.025 |
| Flex | 0.348 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 4 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.465 |
| Synth | 2.939 |
| Fsp3 | 0.25 |
| Mce-18 | 70.4 |
| Natural product-likeness | -1.136 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |