| General Information | |
|---|---|
| ZINC ID | ZINC000013676068 |
| Molecular Weight (Da) | 504 |
| SMILES | O=C(NN1CCCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2 |
| Molecular Formula | C25Cl3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 135.398 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 33 |
| LogP | 7.708 |
| Activity (Ki) in nM | 1.995 |
| Polar Surface Area (PSA) | 50.16 |
| 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 | 1.021 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.07 |
| Xlogp3 | 7.32 |
| Wlogp | 6.13 |
| Mlogp | 5.69 |
| Silicos-it log p | 5.65 |
| Consensus log p | 5.77 |
| Esol log s | -7.69 |
| Esol solubility (mg/ml) | 0.0000102 |
| Esol solubility (mol/l) | 2.03E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.2 |
| Ali solubility (mg/ml) | 0.00000318 |
| Ali solubility (mol/l) | 6.30E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.94 |
| Silicos-it solubility (mg/ml) | 0.00000057 |
| Silicos-it solubility (mol/l) | 1.14E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.18 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.189 |
| Logd | 5.165 |
| Logp | 6.594 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | 5.20E-06 |
| Ppb | 0.9946 |
| Vdss | 2.194 |
| Fu | 0.0163 |
| Cyp1a2-inh | 0.157 |
| Cyp1a2-sub | 0.867 |
| Cyp2c19-inh | 0.919 |
| Cyp2c19-sub | 0.624 |
| Cl | 5.304 |
| T12 | 0.012 |
| H-ht | 0.782 |
| Dili | 0.947 |
| Roa | 0.784 |
| Fdamdd | 0.409 |
| Skinsen | 0.062 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.646 |
| Bcf | 2.301 |
| Igc50 | 5.254 |
| Lc50 | 6.295 |
| Lc50dm | 5.945 |
| Nr-ar | 0.024 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.942 |
| Nr-aromatase | 0.913 |
| Nr-er | 0.69 |
| Nr-er-lbd | 0.045 |
| Nr-ppar-gamma | 0.926 |
| Sr-are | 0.939 |
| Sr-atad5 | 0.091 |
| Sr-hse | 0.746 |
| Sr-mmp | 0.962 |
| Sr-p53 | 0.967 |
| Vol | 472.856 |
| Dense | 1.062 |
| Flex | 0.133 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.443 |
| Synth | 2.627 |
| Fsp3 | 0.36 |
| Mce-18 | 68.294 |
| Natural product-likeness | -1.249 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |