| General Information | |
|---|---|
| ZINC ID | ZINC000028864775 |
| Molecular Weight (Da) | 383 |
| SMILES | CCCCCCn1cc(C(=O)c2cccc3ccccc23)c(=O)c2ccccc21 |
| Molecular Formula | C26N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.405 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 6.671 |
| Activity (Ki) in nM | 575.44 |
| 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 | 1.13634109 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 20 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.91 |
| Xlogp3 | 6.83 |
| Wlogp | 5.97 |
| Mlogp | 3.61 |
| Silicos-it log p | 6.46 |
| Consensus log p | 5.36 |
| Esol log s | -6.57 |
| Esol solubility (mg/ml) | 1.03E-04 |
| Esol solubility (mol/l) | 2.70E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.46 |
| Ali solubility (mg/ml) | 1.33E-05 |
| Ali solubility (mol/l) | 3.47E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.27 |
| Silicos-it solubility (mg/ml) | 2.06E-07 |
| Silicos-it solubility (mol/l) | 5.37E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.79 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 2.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.017 |
| Logd | 4.38 |
| Logp | 5.951 |
| F (20%) | 0.726 |
| F (30%) | 0.986 |
| Mdck | 1.02E-05 |
| Ppb | 0.9923 |
| Vdss | 0.835 |
| Fu | 0.0056 |
| Cyp1a2-inh | 0.582 |
| Cyp1a2-sub | 0.217 |
| Cyp2c19-inh | 0.714 |
| Cyp2c19-sub | 0.063 |
| Cl | 2.446 |
| T12 | 0.013 |
| H-ht | 0.065 |
| Dili | 0.933 |
| Roa | 0.082 |
| Fdamdd | 0.416 |
| Skinsen | 0.81 |
| Ec | 0.003 |
| Ei | 0.931 |
| Respiratory | 0.171 |
| Bcf | 1.677 |
| Igc50 | 5.485 |
| Lc50 | 6.027 |
| Lc50dm | 6.486 |
| Nr-ar | 0.076 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.704 |
| Nr-aromatase | 0.9 |
| Nr-er | 0.827 |
| Nr-er-lbd | 0.8 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.813 |
| Sr-atad5 | 0.537 |
| Sr-hse | 0.112 |
| Sr-mmp | 0.824 |
| Sr-p53 | 0.365 |
| Vol | 423.602 |
| Dense | 0.905 |
| Flex | 24 |
| Nstereo | 0.292 |
| 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 | 0.291 |
| Fsp3 | 2.08 |
| Mce-18 | 0.231 |
| Natural product-likeness | 21 |
| Alarm nmr | -0.702 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |