| General Information | |
|---|---|
| ZINC ID | ZINC000035726204 |
| Molecular Weight (Da) | 467 |
| SMILES | CCOC(=O)N1CCN(C(=O)c2cc(-c3ccccc3Cl)nn2-c2ccc(C)cc2C)CC1 |
| Molecular Formula | C25Cl1N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.64 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 33 |
| LogP | 5.746 |
| Activity (Ki) in nM | 1071.519 |
| Polar Surface Area (PSA) | 67.67 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.05891799 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.32 |
| Ilogp | 4.35 |
| Xlogp3 | 4.75 |
| Wlogp | 3.96 |
| Mlogp | 3.47 |
| Silicos-it log p | 3.95 |
| Consensus log p | 4.1 |
| Esol log s | -5.65 |
| Esol solubility (mg/ml) | 0.00105 |
| Esol solubility (mol/l) | 0.00000225 |
| Esol class | Moderately |
| Ali log s | -5.9 |
| Ali solubility (mg/ml) | 0.000586 |
| Ali solubility (mol/l) | 0.00000126 |
| Ali class | Moderately |
| Silicos-it logsw | -6.9 |
| Silicos-it solubility (mg/ml) | 0.0000582 |
| Silicos-it solubility (mol/l) | 0.00000012 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.78 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.61 |
| Logd | 4.168 |
| Logp | 4.974 |
| F (20%) | 0.034 |
| F (30%) | 0.019 |
| Mdck | 2.55E-05 |
| Ppb | 0.9625 |
| Vdss | 0.957 |
| Fu | 0.0624 |
| Cyp1a2-inh | 0.105 |
| Cyp1a2-sub | 0.581 |
| Cyp2c19-inh | 0.859 |
| Cyp2c19-sub | 0.808 |
| Cl | 4.385 |
| T12 | 0.074 |
| H-ht | 0.917 |
| Dili | 0.914 |
| Roa | 0.904 |
| Fdamdd | 0.09 |
| Skinsen | 0.121 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.008 |
| Bcf | 1.434 |
| Igc50 | 4.5 |
| Lc50 | 5.408 |
| Lc50dm | 5.305 |
| Nr-ar | 0.254 |
| Nr-ar-lbd | 0.065 |
| Nr-ahr | 0.743 |
| Nr-aromatase | 0.28 |
| Nr-er | 0.507 |
| Nr-er-lbd | 0.286 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.877 |
| Sr-atad5 | 0.082 |
| Sr-hse | 0.05 |
| Sr-mmp | 0.195 |
| Sr-p53 | 0.752 |
| Vol | 465.934 |
| Dense | 1.001 |
| Flex | 0.28 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 0.557 |
| Synth | 2.318 |
| Fsp3 | 0.32 |
| Mce-18 | 53.818 |
| Natural product-likeness | -1.7 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |