| General Information | |
|---|---|
| ZINC ID | ZINC000096908232 |
| Molecular Weight (Da) | 441 |
| SMILES | CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccc(Cl)cc3)cc12 |
| Molecular Formula | C24Cl1N4O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.347 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 5.666 |
| Activity (Ki) in nM | 54.954 |
| Polar Surface Area (PSA) | 68.92 |
| 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 | 1.07589376 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.46 |
| Ilogp | 3.8 |
| Xlogp3 | 5.83 |
| Wlogp | 5.07 |
| Mlogp | 4.37 |
| Silicos-it log p | 4.43 |
| Consensus log p | 4.7 |
| Esol log s | -6.08 |
| Esol solubility (mg/ml) | 3.69E-04 |
| Esol solubility (mol/l) | 8.38E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.04 |
| Ali solubility (mg/ml) | 4.05E-05 |
| Ali solubility (mol/l) | 9.18E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.25 |
| Silicos-it solubility (mg/ml) | 2.45E-05 |
| Silicos-it solubility (mol/l) | 5.56E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.85 |
| Lipinski number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 3.55 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.613 |
| Logd | 4.536 |
| Logp | 5.68 |
| F (20%) | 0.016 |
| F (30%) | 0.101 |
| Mdck | 2.03E-05 |
| Ppb | 0.9632 |
| Vdss | 1.831 |
| Fu | 0.021 |
| Cyp1a2-inh | 0.364 |
| Cyp1a2-sub | 0.187 |
| Cyp2c19-inh | 0.703 |
| Cyp2c19-sub | 0.108 |
| Cl | 8.231 |
| T12 | 0.049 |
| H-ht | 0.539 |
| Dili | 0.7 |
| Roa | 0.07 |
| Fdamdd | 0.881 |
| Skinsen | 0.237 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.144 |
| Bcf | 1.088 |
| Igc50 | 4.927 |
| Lc50 | 4.956 |
| Lc50dm | 5.76 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.218 |
| Nr-aromatase | 0.891 |
| Nr-er | 0.531 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.626 |
| Sr-are | 0.829 |
| Sr-atad5 | 0.082 |
| Sr-hse | 0.552 |
| Sr-mmp | 0.842 |
| Sr-p53 | 0.794 |
| Vol | 445.121 |
| Dense | 0.989 |
| Flex | 24 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.521 |
| Fsp3 | 2.555 |
| Mce-18 | 0.458 |
| Natural product-likeness | 51.543 |
| Alarm nmr | -1.33 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |