| General Information | |
|---|---|
| ZINC ID | ZINC000036294730 |
| Molecular Weight (Da) | 464 |
| SMILES | CC1CCC(NC(=O)c2nc(-c3ccc(Cl)cc3Cl)n(-c3ccc(Cl)cc3)n2)CC1 |
| Molecular Formula | C22Cl3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.858 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 6.331 |
| Activity (Ki) in nM | 93.3254 |
| 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 | 1.0175898 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.32 |
| Ilogp | 4.41 |
| Xlogp3 | 6.88 |
| Wlogp | 6.2 |
| Mlogp | 4.94 |
| Silicos-it log p | 5.2 |
| Consensus log p | 5.53 |
| Esol log s | -7.14 |
| Esol solubility (mg/ml) | 0.0000337 |
| Esol solubility (mol/l) | 7.26E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.95 |
| Ali solubility (mg/ml) | 0.00000524 |
| Ali solubility (mol/l) | 1.13E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.37 |
| Silicos-it solubility (mg/ml) | 0.00000196 |
| Silicos-it solubility (mol/l) | 4.23E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.24 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.118 |
| Logd | 4.098 |
| Logp | 6.376 |
| F (20%) | 0 |
| F (30%) | 0.037 |
| Mdck | - |
| Ppb | 98.34% |
| Vdss | 0.852 |
| Fu | 1.25% |
| Cyp1a2-inh | 0.548 |
| Cyp1a2-sub | 0.165 |
| Cyp2c19-inh | 0.887 |
| Cyp2c19-sub | 0.093 |
| Cl | 1.012 |
| T12 | 0.01 |
| H-ht | 0.548 |
| Dili | 0.957 |
| Roa | 0.746 |
| Fdamdd | 0.254 |
| Skinsen | 0.045 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.176 |
| Bcf | 1.892 |
| Igc50 | 4.744 |
| Lc50 | 5.426 |
| Lc50dm | 5.109 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.642 |
| Nr-aromatase | 0.881 |
| Nr-er | 0.742 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.037 |
| Sr-are | 0.919 |
| Sr-atad5 | 0.32 |
| Sr-hse | 0.374 |
| Sr-mmp | 0.841 |
| Sr-p53 | 0.935 |
| Vol | 429.525 |
| Dense | 1.076 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.501 |
| Synth | 2.354 |
| Fsp3 | 0.318 |
| Mce-18 | 55.517 |
| Natural product-likeness | -1.59 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |