| General Information | |
|---|---|
| ZINC ID | ZINC000045357969 |
| Molecular Weight (Da) | 509 |
| SMILES | O=C(NCC1CCCCC1)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1 |
| Molecular Formula | C26Cl2N6O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 142.211 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 35 |
| LogP | 5.552 |
| Activity (Ki) in nM | 12.3027 |
| Polar Surface Area (PSA) | 77.63 |
| 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 | 1.152 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.31 |
| Ilogp | 4.11 |
| Xlogp3 | 6.47 |
| Wlogp | 5.8 |
| Mlogp | 4.44 |
| Silicos-it log p | 4.68 |
| Consensus log p | 5.1 |
| Esol log s | -7.01 |
| Esol solubility (mg/ml) | 0.0000496 |
| Esol solubility (mol/l) | 9.73E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.9 |
| Ali solubility (mg/ml) | 0.00000648 |
| Ali solubility (mol/l) | 1.27E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.89 |
| Silicos-it solubility (mg/ml) | 0.00000065 |
| Silicos-it solubility (mol/l) | 1.29E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.81 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.835 |
| Logd | 4.756 |
| Logp | 5.769 |
| F (20%) | 0.003 |
| F (30%) | 0.037 |
| Mdck | - |
| Ppb | 97.53% |
| Vdss | 2.324 |
| Fu | 1.63% |
| Cyp1a2-inh | 0.301 |
| Cyp1a2-sub | 0.135 |
| Cyp2c19-inh | 0.916 |
| Cyp2c19-sub | 0.076 |
| Cl | 7.281 |
| T12 | 0.055 |
| H-ht | 0.447 |
| Dili | 0.985 |
| Roa | 0.453 |
| Fdamdd | 0.391 |
| Skinsen | 0.525 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.47 |
| Bcf | 1.96 |
| Igc50 | 5.002 |
| Lc50 | 6.314 |
| Lc50dm | 4.161 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.922 |
| Nr-aromatase | 0.992 |
| Nr-er | 0.396 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.23 |
| Sr-are | 0.902 |
| Sr-atad5 | 0.08 |
| Sr-hse | 0.631 |
| Sr-mmp | 0.84 |
| Sr-p53 | 0.695 |
| Vol | 491.662 |
| Dense | 1.034 |
| Flex | 0.276 |
| 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 | 0.342 |
| Synth | 2.603 |
| Fsp3 | 0.308 |
| Mce-18 | 61.176 |
| Natural product-likeness | -1.592 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |