| General Information | |
|---|---|
| ZINC ID | ZINC000096938008 |
| Molecular Weight (Da) | 348 |
| SMILES | CCCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21 |
| Molecular Formula | C23N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.99 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 5.555 |
| Activity (Ki) in nM | 10.471 |
| Polar Surface Area (PSA) | 25.24 |
| 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 | 1.025 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 13 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.9 |
| Xlogp3 | 5.37 |
| Wlogp | 5.23 |
| Mlogp | 4.26 |
| Silicos-it log p | 4.97 |
| Consensus log p | 4.74 |
| Esol log s | -5.36 |
| Esol solubility (mg/ml) | 0.00153 |
| Esol solubility (mol/l) | 0.00000439 |
| Esol class | Moderately |
| Ali log s | -5.65 |
| Ali solubility (mg/ml) | 0.000774 |
| Ali solubility (mol/l) | 0.00000222 |
| Ali class | Moderately |
| Silicos-it logsw | -6.77 |
| Silicos-it solubility (mg/ml) | 0.0000586 |
| Silicos-it solubility (mol/l) | 0.00000016 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.61 |
| 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 | 2.19 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.816 |
| Logd | 4.291 |
| Logp | 5.666 |
| F (20%) | 0.481 |
| F (30%) | 0.152 |
| Mdck | 1.19E-05 |
| Ppb | 0.9571 |
| Vdss | 1.223 |
| Fu | 0.0179 |
| Cyp1a2-inh | 0.668 |
| Cyp1a2-sub | 0.431 |
| Cyp2c19-inh | 0.839 |
| Cyp2c19-sub | 0.067 |
| Cl | 4.308 |
| T12 | 0.062 |
| H-ht | 0.799 |
| Dili | 0.863 |
| Roa | 0.274 |
| Fdamdd | 0.88 |
| Skinsen | 0.497 |
| Ec | 0.003 |
| Ei | 0.1 |
| Respiratory | 0.64 |
| Bcf | 2.096 |
| Igc50 | 5.091 |
| Lc50 | 5.595 |
| Lc50dm | 5.151 |
| Nr-ar | 0.198 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.598 |
| Nr-aromatase | 0.81 |
| Nr-er | 0.303 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.62 |
| Sr-atad5 | 0.037 |
| Sr-hse | 0.455 |
| Sr-mmp | 0.531 |
| Sr-p53 | 0.626 |
| Vol | 384.467 |
| Dense | 0.906 |
| Flex | 0.273 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.55 |
| Synth | 1.955 |
| Fsp3 | 0.435 |
| Mce-18 | 46.061 |
| Natural product-likeness | -1.032 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |