| General Information | |
|---|---|
| ZINC ID | ZINC000095602464 |
| Molecular Weight (Da) | 290 |
| SMILES | CCCCCc1cc(-c2ccccc2)n(-c2ccccc2)n1 |
| Molecular Formula | C20N2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.887 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 22 |
| LogP | 5.851 |
| Activity (Ki) in nM | 2951.209 |
| Polar Surface Area (PSA) | 17.82 |
| 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 | 1.17753148 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.87 |
| Xlogp3 | 5.83 |
| Wlogp | 5.27 |
| Mlogp | 4.35 |
| Silicos-it log p | 5.01 |
| Consensus log p | 4.87 |
| Esol log s | -5.49 |
| Esol solubility (mg/ml) | 0.000941 |
| Esol solubility (mol/l) | 0.00000324 |
| Esol class | Moderately |
| Ali log s | -5.98 |
| Ali solubility (mg/ml) | 0.000307 |
| Ali solubility (mol/l) | 0.00000106 |
| Ali class | Moderately |
| Silicos-it logsw | -7.44 |
| Silicos-it solubility (mg/ml) | 0.0000105 |
| Silicos-it solubility (mol/l) | 3.61E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.93 |
| 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 | 1 |
| Synthetic accessibility | 2.82 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.487 |
| Logd | 4.829 |
| Logp | 6.047 |
| F (20%) | 0.299 |
| F (30%) | 0.072 |
| Mdck | 1.21E-05 |
| Ppb | 0.9696 |
| Vdss | 2.481 |
| Fu | 0.0179 |
| Cyp1a2-inh | 0.946 |
| Cyp1a2-sub | 0.331 |
| Cyp2c19-inh | 0.91 |
| Cyp2c19-sub | 0.142 |
| Cl | 6.513 |
| T12 | 0.089 |
| H-ht | 0.033 |
| Dili | 0.879 |
| Roa | 0.144 |
| Fdamdd | 0.075 |
| Skinsen | 0.769 |
| Ec | 0.015 |
| Ei | 0.895 |
| Respiratory | 0.026 |
| Bcf | 2.96 |
| Igc50 | 5.196 |
| Lc50 | 5.917 |
| Lc50dm | 5.468 |
| Nr-ar | 0.114 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.578 |
| Nr-aromatase | 0.677 |
| Nr-er | 0.948 |
| Nr-er-lbd | 0.184 |
| Nr-ppar-gamma | 0.036 |
| Sr-are | 0.658 |
| Sr-atad5 | 0.866 |
| Sr-hse | 0.121 |
| Sr-mmp | 0.764 |
| Sr-p53 | 0.238 |
| Vol | 329.709 |
| Dense | 0.88 |
| Flex | 0.353 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.565 |
| Synth | 1.851 |
| Fsp3 | 0.25 |
| Mce-18 | 14 |
| Natural product-likeness | -0.825 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |