| General Information | |
|---|---|
| ZINC ID | ZINC000049049535 |
| Molecular Weight (Da) | 480 |
| SMILES | O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)c1CO |
| Molecular Formula | C22Cl3N4O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.065 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 5.516 |
| Activity (Ki) in nM | 3.9811 |
| Polar Surface Area (PSA) | 70.39 |
| 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 | 0.841 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 4.29 |
| Xlogp3 | 5.05 |
| Wlogp | 4.59 |
| Mlogp | 4.13 |
| Silicos-it log p | 4.46 |
| Consensus log p | 4.5 |
| Esol log s | -6.01 |
| Esol solubility (mg/ml) | 0.000473 |
| Esol solubility (mol/l) | 0.00000098 |
| Esol class | Poorly sol |
| Ali log s | -6.27 |
| Ali solubility (mg/ml) | 0.000258 |
| Ali solubility (mol/l) | 0.00000053 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.69 |
| Silicos-it solubility (mg/ml) | 0.00000977 |
| Silicos-it solubility (mol/l) | 2.04E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.64 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 3.46 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.769 |
| Logd | 3.73 |
| Logp | 4.275 |
| F (20%) | 0.001 |
| F (30%) | 0.025 |
| Mdck | - |
| Ppb | 97.99% |
| Vdss | 0.439 |
| Fu | 1.36% |
| Cyp1a2-inh | 0.48 |
| Cyp1a2-sub | 0.733 |
| Cyp2c19-inh | 0.649 |
| Cyp2c19-sub | 0.61 |
| Cl | 3.972 |
| T12 | 0.213 |
| H-ht | 0.621 |
| Dili | 0.91 |
| Roa | 0.268 |
| Fdamdd | 0.912 |
| Skinsen | 0.041 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.413 |
| Bcf | 1.355 |
| Igc50 | 4.473 |
| Lc50 | 5.879 |
| Lc50dm | 4.773 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.902 |
| Nr-aromatase | 0.927 |
| Nr-er | 0.568 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.421 |
| Sr-are | 0.871 |
| Sr-atad5 | 0.049 |
| Sr-hse | 0.18 |
| Sr-mmp | 0.927 |
| Sr-p53 | 0.9 |
| Vol | 438.315 |
| Dense | 1.091 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.533 |
| Synth | 2.626 |
| Fsp3 | 0.273 |
| Mce-18 | 54.214 |
| Natural product-likeness | -1.188 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |