| General Information | |
|---|---|
| ZINC ID | ZINC000014975655 |
| Molecular Weight (Da) | 369 |
| SMILES | O=C(NC1CCCCC1)c1cc(-n2cccc2)n(-c2ccc(Cl)cc2)n1 |
| Molecular Formula | C20Cl1N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.26 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 4.444 |
| Activity (Ki) in nM | 281.838 |
| Polar Surface Area (PSA) | 51.85 |
| 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 | 1.12287855 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.1 |
| Xlogp3 | 4.67 |
| Wlogp | 4.38 |
| Mlogp | 3.59 |
| Silicos-it log p | 2.87 |
| Consensus log p | 3.92 |
| Esol log s | -5.19 |
| Esol solubility (mg/ml) | 0.00236 |
| Esol solubility (mol/l) | 0.00000639 |
| Esol class | Moderately |
| Ali log s | -5.49 |
| Ali solubility (mg/ml) | 0.0012 |
| Ali solubility (mol/l) | 0.00000327 |
| Ali class | Moderately |
| Silicos-it logsw | -5.83 |
| Silicos-it solubility (mg/ml) | 0.000547 |
| Silicos-it solubility (mol/l) | 0.00000148 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.23 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 2.85 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.084 |
| Logd | 4.327 |
| Logp | 5.084 |
| F (20%) | 0.004 |
| F (30%) | 0.137 |
| Mdck | - |
| Ppb | 96.15% |
| Vdss | 0.637 |
| Fu | 3.65% |
| Cyp1a2-inh | 0.876 |
| Cyp1a2-sub | 0.21 |
| Cyp2c19-inh | 0.927 |
| Cyp2c19-sub | 0.149 |
| Cl | 1.84 |
| T12 | 0.059 |
| H-ht | 0.288 |
| Dili | 0.95 |
| Roa | 0.182 |
| Fdamdd | 0.793 |
| Skinsen | 0.341 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.15 |
| Bcf | 0.93 |
| Igc50 | 4.029 |
| Lc50 | 4.349 |
| Lc50dm | 4.319 |
| Nr-ar | 0.025 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.914 |
| Nr-aromatase | 0.945 |
| Nr-er | 0.82 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.302 |
| Sr-are | 0.862 |
| Sr-atad5 | 0.723 |
| Sr-hse | 0.475 |
| Sr-mmp | 0.86 |
| Sr-p53 | 0.897 |
| Vol | 367.147 |
| Dense | 1.003 |
| Flex | 0.217 |
| 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 | 0.743 |
| Synth | 2.454 |
| Fsp3 | 0.3 |
| Mce-18 | 49.231 |
| Natural product-likeness | -1.755 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |