| General Information | |
|---|---|
| ZINC ID | ZINC000045374887 |
| Molecular Weight (Da) | 509 |
| SMILES | O=C(NC1CCCCCC1)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1 |
| Molecular Formula | C26Cl2N6O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 142.08 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 35 |
| LogP | 5.678 |
| Activity (Ki) in nM | 9.7724 |
| 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 | 1.163 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.31 |
| Ilogp | 4.06 |
| Xlogp3 | 6.45 |
| Wlogp | 5.94 |
| Mlogp | 4.44 |
| Silicos-it log p | 4.52 |
| Consensus log p | 5.08 |
| Esol log s | -7.07 |
| Esol solubility (mg/ml) | 0.0000439 |
| Esol solubility (mol/l) | 8.61E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.87 |
| Ali solubility (mg/ml) | 0.0000068 |
| Ali solubility (mol/l) | 1.33E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.77 |
| Silicos-it solubility (mg/ml) | 0.00000087 |
| Silicos-it solubility (mol/l) | 1.72E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.83 |
| 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 | 3.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.863 |
| Logd | 4.687 |
| Logp | 5.616 |
| F (20%) | 0.004 |
| F (30%) | 0.023 |
| Mdck | - |
| Ppb | 97.26% |
| Vdss | 2.56 |
| Fu | 1.78% |
| Cyp1a2-inh | 0.35 |
| Cyp1a2-sub | 0.13 |
| Cyp2c19-inh | 0.903 |
| Cyp2c19-sub | 0.078 |
| Cl | 7.111 |
| T12 | 0.037 |
| H-ht | 0.465 |
| Dili | 0.988 |
| Roa | 0.774 |
| Fdamdd | 0.442 |
| Skinsen | 0.503 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.651 |
| Bcf | 1.613 |
| Igc50 | 4.793 |
| Lc50 | 6.021 |
| Lc50dm | 4.207 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.921 |
| Nr-aromatase | 0.994 |
| Nr-er | 0.734 |
| Nr-er-lbd | 0.113 |
| Nr-ppar-gamma | 0.942 |
| Sr-are | 0.909 |
| Sr-atad5 | 0.1 |
| Sr-hse | 0.676 |
| Sr-mmp | 0.884 |
| Sr-p53 | 0.87 |
| Vol | 491.662 |
| Dense | 1.034 |
| Flex | 0.233 |
| 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 | 0.327 |
| Synth | 2.571 |
| Fsp3 | 0.308 |
| Mce-18 | 62.706 |
| Natural product-likeness | -1.619 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |