| General Information | |
|---|---|
| ZINC ID | ZINC000028864769 |
| Molecular Weight (Da) | 369 |
| SMILES | CCCCCn1cc(C(=O)c2cccc3ccccc23)c(=O)c2ccccc21 |
| Molecular Formula | C25N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.804 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 6.214 |
| Activity (Ki) in nM | 154.882 |
| 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 | 1.13272881 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 20 |
| Fraction csp3 | 0.2 |
| Ilogp | 3.84 |
| Xlogp3 | 6.29 |
| Wlogp | 5.58 |
| Mlogp | 3.41 |
| Silicos-it log p | 6.07 |
| Consensus log p | 5.04 |
| Esol log s | -6.23 |
| Esol solubility (mg/ml) | 2.20E-04 |
| Esol solubility (mol/l) | 5.94E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.9 |
| Ali solubility (mg/ml) | 4.66E-05 |
| Ali solubility (mol/l) | 1.26E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.88 |
| Silicos-it solubility (mg/ml) | 4.92E-07 |
| Silicos-it solubility (mol/l) | 1.33E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.09 |
| 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 | 2 |
| Synthetic accessibility | 2.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.904 |
| Logd | 4.244 |
| Logp | 5.521 |
| F (20%) | 0.66 |
| F (30%) | 0.983 |
| Mdck | 1.09E-05 |
| Ppb | 0.9907 |
| Vdss | 0.79 |
| Fu | 0.0061 |
| Cyp1a2-inh | 0.649 |
| Cyp1a2-sub | 0.223 |
| Cyp2c19-inh | 0.728 |
| Cyp2c19-sub | 0.064 |
| Cl | 2.368 |
| T12 | 0.015 |
| H-ht | 0.073 |
| Dili | 0.933 |
| Roa | 0.086 |
| Fdamdd | 0.416 |
| Skinsen | 0.752 |
| Ec | 0.003 |
| Ei | 0.93 |
| Respiratory | 0.173 |
| Bcf | 1.792 |
| Igc50 | 5.38 |
| Lc50 | 6.015 |
| Lc50dm | 6.473 |
| Nr-ar | 0.093 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.738 |
| Nr-aromatase | 0.903 |
| Nr-er | 0.835 |
| Nr-er-lbd | 0.814 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.812 |
| Sr-atad5 | 0.606 |
| Sr-hse | 0.057 |
| Sr-mmp | 0.814 |
| Sr-p53 | 0.426 |
| Vol | 406.306 |
| Dense | 0.909 |
| Flex | 24 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.329 |
| Fsp3 | 2.052 |
| Mce-18 | 0.2 |
| Natural product-likeness | 21 |
| Alarm nmr | -0.765 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |