| General Information | |
|---|---|
| ZINC ID | ZINC000036294726 |
| Molecular Weight (Da) | 484 |
| SMILES | O=C(N[C@H]1CCc2ccccc21)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)n1 |
| Molecular Formula | C24Cl3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.489 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 32 |
| LogP | 6.364 |
| Activity (Ki) in nM | 100 |
| Polar Surface Area (PSA) | 59.81 |
| 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 | 1.12167477 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.12 |
| Ilogp | 4.25 |
| Xlogp3 | 6.74 |
| Wlogp | 5.99 |
| Mlogp | 5.13 |
| Silicos-it log p | 5.7 |
| Consensus log p | 5.56 |
| Esol log s | -7.29 |
| Esol solubility (mg/ml) | 0.000025 |
| Esol solubility (mol/l) | 5.16E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.8 |
| Ali solubility (mg/ml) | 0.00000764 |
| Ali solubility (mol/l) | 1.58E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.88 |
| Silicos-it solubility (mg/ml) | 6.44E-08 |
| Silicos-it solubility (mol/l) | 1.33E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.47 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.332 |
| Logd | 3.743 |
| Logp | 6.249 |
| F (20%) | 0.002 |
| F (30%) | 0.307 |
| Mdck | - |
| Ppb | 98.75% |
| Vdss | 1.15 |
| Fu | 1.47% |
| Cyp1a2-inh | 0.678 |
| Cyp1a2-sub | 0.173 |
| Cyp2c19-inh | 0.897 |
| Cyp2c19-sub | 0.07 |
| Cl | 0.912 |
| T12 | 0.017 |
| H-ht | 0.848 |
| Dili | 0.971 |
| Roa | 0.715 |
| Fdamdd | 0.96 |
| Skinsen | 0.03 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.09 |
| Bcf | 2.334 |
| Igc50 | 5.011 |
| Lc50 | 6.055 |
| Lc50dm | 5.407 |
| Nr-ar | 0.036 |
| Nr-ar-lbd | 0.362 |
| Nr-ahr | 0.894 |
| Nr-aromatase | 0.914 |
| Nr-er | 0.91 |
| Nr-er-lbd | 0.372 |
| Nr-ppar-gamma | 0.905 |
| Sr-are | 0.965 |
| Sr-atad5 | 0.838 |
| Sr-hse | 0.618 |
| Sr-mmp | 0.901 |
| Sr-p53 | 0.966 |
| Vol | 447.651 |
| Dense | 1.077 |
| Flex | 0.179 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.37 |
| Synth | 2.799 |
| Fsp3 | 0.125 |
| Mce-18 | 87 |
| Natural product-likeness | -1.476 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |