| General Information | |
|---|---|
| ZINC ID | ZINC000028864817 |
| Molecular Weight (Da) | 319 |
| SMILES | CCCCCn1cc(C(=O)c2ccccc2)c(=O)c2ccccc21 |
| Molecular Formula | C21N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.354 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 24 |
| LogP | 5.306 |
| Activity (Ki) in nM | 446.684 |
| Polar Surface Area (PSA) | 39.07 |
| 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 | 1.1330744 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.24 |
| Ilogp | 2.73 |
| Xlogp3 | 5.04 |
| Wlogp | 4.42 |
| Mlogp | 2.73 |
| Silicos-it log p | 5 |
| Consensus log p | 3.99 |
| Esol log s | -5.09 |
| Esol solubility (mg/ml) | 2.58E-03 |
| Esol solubility (mol/l) | 8.08E-06 |
| Esol class | Moderately |
| Ali log s | -5.6 |
| Ali solubility (mg/ml) | 7.99E-04 |
| Ali solubility (mol/l) | 2.50E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.23 |
| Silicos-it solubility (mg/ml) | 1.86E-05 |
| Silicos-it solubility (mol/l) | 5.83E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.67 |
| 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 | 1 |
| Synthetic accessibility | 2.52 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.742 |
| Logd | 3.678 |
| Logp | 4.353 |
| F (20%) | 0.024 |
| F (30%) | 0.817 |
| Mdck | 1.42E-05 |
| Ppb | 0.9777 |
| Vdss | 0.78 |
| Fu | 0.0124 |
| Cyp1a2-inh | 0.803 |
| Cyp1a2-sub | 0.372 |
| Cyp2c19-inh | 0.844 |
| Cyp2c19-sub | 0.071 |
| Cl | 1.745 |
| T12 | 0.07 |
| H-ht | 0.042 |
| Dili | 0.922 |
| Roa | 0.056 |
| Fdamdd | 0.189 |
| Skinsen | 0.461 |
| Ec | 0.003 |
| Ei | 0.821 |
| Respiratory | 0.256 |
| Bcf | 1.755 |
| Igc50 | 5.07 |
| Lc50 | 5.745 |
| Lc50dm | 5.544 |
| Nr-ar | 0.047 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.772 |
| Nr-aromatase | 0.898 |
| Nr-er | 0.845 |
| Nr-er-lbd | 0.717 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.567 |
| Sr-atad5 | 0.341 |
| Sr-hse | 0.031 |
| Sr-mmp | 0.599 |
| Sr-p53 | 0.276 |
| Vol | 350.952 |
| Dense | 0.909 |
| Flex | 19 |
| Nstereo | 0.316 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.498 |
| Fsp3 | 1.892 |
| Mce-18 | 0.238 |
| Natural product-likeness | 16 |
| Alarm nmr | -0.821 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |