| General Information | |
|---|---|
| ZINC ID | ZINC000028330980 |
| Molecular Weight (Da) | 415 |
| SMILES | O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)[nH]1 |
| Molecular Formula | C21Cl2N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.317 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 5.117 |
| Activity (Ki) in nM | 6025.6 |
| Polar Surface Area (PSA) | 61.02 |
| 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 | 0.91741442 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.76 |
| Xlogp3 | 5.33 |
| Wlogp | 4.8 |
| Mlogp | 3.72 |
| Silicos-it log p | 4.95 |
| Consensus log p | 4.51 |
| Esol log s | -5.89 |
| Esol solubility (mg/ml) | 0.000532 |
| Esol solubility (mol/l) | 0.00000128 |
| Esol class | Moderately |
| Ali log s | -6.36 |
| Ali solubility (mg/ml) | 0.00018 |
| Ali solubility (mol/l) | 0.00000043 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.13 |
| Silicos-it solubility (mg/ml) | 0.00000305 |
| Silicos-it solubility (mol/l) | 7.35E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.05 |
| 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 | 3.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.775 |
| Logd | 4.724 |
| Logp | 4.962 |
| F (20%) | 0.004 |
| F (30%) | 0.011 |
| Mdck | - |
| Ppb | 99.49% |
| Vdss | 1.074 |
| Fu | 0.76% |
| Cyp1a2-inh | 0.83 |
| Cyp1a2-sub | 0.822 |
| Cyp2c19-inh | 0.884 |
| Cyp2c19-sub | 0.118 |
| Cl | 7.364 |
| T12 | 0.071 |
| H-ht | 0.792 |
| Dili | 0.98 |
| Roa | 0.606 |
| Fdamdd | 0.594 |
| Skinsen | 0.043 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.897 |
| Bcf | 1.724 |
| Igc50 | 4.425 |
| Lc50 | 5.576 |
| Lc50dm | 5.681 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.893 |
| Nr-aromatase | 0.951 |
| Nr-er | 0.689 |
| Nr-er-lbd | 0.018 |
| Nr-ppar-gamma | 0.79 |
| Sr-are | 0.905 |
| Sr-atad5 | 0.574 |
| Sr-hse | 0.821 |
| Sr-mmp | 0.933 |
| Sr-p53 | 0.948 |
| Vol | 397.018 |
| Dense | 1.043 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.617 |
| Synth | 2.416 |
| Fsp3 | 0.238 |
| Mce-18 | 50.077 |
| Natural product-likeness | -0.977 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |