| General Information | |
|---|---|
| ZINC ID | ZINC000013678347 |
| Molecular Weight (Da) | 389 |
| SMILES | CCCCCn1cc(C(=O)N[C@@H]2CCCc3ccccc32)c(=O)c2ccccc21 |
| Molecular Formula | C25N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.05 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 5.709 |
| Activity (Ki) in nM | 41.687 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 0.97595953 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.36 |
| Ilogp | 3.54 |
| Xlogp3 | 5.25 |
| Wlogp | 4.67 |
| Mlogp | 3.41 |
| Silicos-it log p | 5.21 |
| Consensus log p | 4.42 |
| Esol log s | -5.5 |
| Esol solubility (mg/ml) | 0.00122 |
| Esol solubility (mol/l) | 0.00000314 |
| Esol class | Moderately |
| Ali log s | -6.07 |
| Ali solubility (mg/ml) | 0.000329 |
| Ali solubility (mol/l) | 0.00000084 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.12 |
| Silicos-it solubility (mg/ml) | 0.00000297 |
| Silicos-it solubility (mol/l) | 7.66E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.94 |
| 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 | 3.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.645 |
| Logd | 4.096 |
| Logp | 5.517 |
| F (20%) | 0.345 |
| F (30%) | 0.988 |
| Mdck | 1.51E-05 |
| Ppb | 0.96 |
| Vdss | 2.391 |
| Fu | 0.0158 |
| Cyp1a2-inh | 0.473 |
| Cyp1a2-sub | 0.569 |
| Cyp2c19-inh | 0.782 |
| Cyp2c19-sub | 0.087 |
| Cl | 2.533 |
| T12 | 0.048 |
| H-ht | 0.794 |
| Dili | 0.718 |
| Roa | 0.356 |
| Fdamdd | 0.936 |
| Skinsen | 0.58 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.216 |
| Bcf | 1.1 |
| Igc50 | 4.989 |
| Lc50 | 5.829 |
| Lc50dm | 5.572 |
| Nr-ar | 0.676 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.654 |
| Nr-aromatase | 0.878 |
| Nr-er | 0.288 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.884 |
| Sr-are | 0.578 |
| Sr-atad5 | 0.022 |
| Sr-hse | 0.289 |
| Sr-mmp | 0.644 |
| Sr-p53 | 0.535 |
| Vol | 422.576 |
| Dense | 0.919 |
| Flex | 0.292 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.604 |
| Synth | 2.616 |
| Fsp3 | 0.36 |
| Mce-18 | 67.941 |
| Natural product-likeness | -0.975 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |