| General Information | |
|---|---|
| ZINC ID | ZINC000096937553 |
| Molecular Weight (Da) | 564 |
| SMILES | O=C(CC1CCCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1 |
| Molecular Formula | C30Cl2N6O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 155.86 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 39 |
| LogP | 6.903 |
| Activity (Ki) in nM | 2344.229 |
| Polar Surface Area (PSA) | 75.94 |
| 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 | 1.088 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.4 |
| Ilogp | 4.93 |
| Xlogp3 | 7.63 |
| Wlogp | 6.46 |
| Mlogp | 5.2 |
| Silicos-it log p | 5.38 |
| Consensus log p | 5.92 |
| Esol log s | -8.08 |
| Esol solubility (mg/ml) | 0.00000472 |
| Esol solubility (mol/l) | 8.37E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.06 |
| Ali solubility (mg/ml) | 0.00000048 |
| Ali solubility (mol/l) | 8.64E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.69 |
| Silicos-it solubility (mg/ml) | 0.00000011 |
| Silicos-it solubility (mol/l) | 2.06E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.32 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 4 |
| 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 | -6.488 |
| Logd | 4.647 |
| Logp | 6.349 |
| F (20%) | 0.003 |
| F (30%) | 0.16 |
| Mdck | 1.43E-05 |
| Ppb | 0.974 |
| Vdss | 1.88 |
| Fu | 0.0175 |
| Cyp1a2-inh | 0.281 |
| Cyp1a2-sub | 0.284 |
| Cyp2c19-inh | 0.843 |
| Cyp2c19-sub | 0.082 |
| Cl | 3.972 |
| T12 | 0.035 |
| H-ht | 0.903 |
| Dili | 0.937 |
| Roa | 0.978 |
| Fdamdd | 0.941 |
| Skinsen | 0.337 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.728 |
| Bcf | 1.893 |
| Igc50 | 5.05 |
| Lc50 | 5.233 |
| Lc50dm | 5.529 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.781 |
| Nr-aromatase | 0.93 |
| Nr-er | 0.531 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.885 |
| Sr-are | 0.899 |
| Sr-atad5 | 0.573 |
| Sr-hse | 0.792 |
| Sr-mmp | 0.756 |
| Sr-p53 | 0.931 |
| Vol | 552.289 |
| Dense | 1.018 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.278 |
| Synth | 2.659 |
| Fsp3 | 0.4 |
| Mce-18 | 78.238 |
| Natural product-likeness | -1.521 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |