| General Information | |
|---|---|
| ZINC ID | ZINC000003988834 |
| Molecular Weight (Da) | 522 |
| SMILES | O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(-c3cccnc3)cc2)c1CO |
| Molecular Formula | C27Cl2N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 142.906 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 36 |
| LogP | 5.294 |
| Activity (Ki) in nM | 2290.868 |
| Polar Surface Area (PSA) | 83.28 |
| 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 | 1.125 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.22 |
| Ilogp | 4.41 |
| Xlogp3 | 5.17 |
| Wlogp | 5 |
| Mlogp | 3.79 |
| Silicos-it log p | 4.79 |
| Consensus log p | 4.63 |
| Esol log s | -6.35 |
| Esol solubility (mg/ml) | 0.000235 |
| Esol solubility (mol/l) | 0.00000045 |
| Esol class | Poorly sol |
| Ali log s | -6.66 |
| Ali solubility (mg/ml) | 0.000113 |
| Ali solubility (mol/l) | 0.00000021 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.17 |
| Silicos-it solubility (mg/ml) | 0.00000035 |
| Silicos-it solubility (mol/l) | 6.75E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.82 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.82 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.302 |
| Logd | 3.654 |
| Logp | 4.447 |
| F (20%) | 0.003 |
| F (30%) | 0.023 |
| Mdck | 9.23E-06 |
| Ppb | 0.9786 |
| Vdss | 1.588 |
| Fu | 0.0197 |
| Cyp1a2-inh | 0.206 |
| Cyp1a2-sub | 0.376 |
| Cyp2c19-inh | 0.841 |
| Cyp2c19-sub | 0.278 |
| Cl | 6.733 |
| T12 | 0.094 |
| H-ht | 0.848 |
| Dili | 0.976 |
| Roa | 0.693 |
| Fdamdd | 0.256 |
| Skinsen | 0.092 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.794 |
| Bcf | 1.518 |
| Igc50 | 4.71 |
| Lc50 | 6.433 |
| Lc50dm | 5.187 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.946 |
| Nr-aromatase | 0.979 |
| Nr-er | 0.72 |
| Nr-er-lbd | 0.648 |
| Nr-ppar-gamma | 0.935 |
| Sr-are | 0.918 |
| Sr-atad5 | 0.371 |
| Sr-hse | 0.845 |
| Sr-mmp | 0.942 |
| Sr-p53 | 0.956 |
| Vol | 504.115 |
| Dense | 1.034 |
| Flex | 0.233 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.348 |
| Synth | 2.661 |
| Fsp3 | 0.222 |
| Mce-18 | 62.182 |
| Natural product-likeness | -1.189 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |