| General Information | |
|---|---|
| ZINC ID | ZINC000096913493 |
| Molecular Weight (Da) | 409 |
| SMILES | CCCCCOc1ccccc1-c1cc(C(=O)NC2C3CC4CC(C3)CC2C4)no1 |
| Molecular Formula | C25N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.472 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 5.711 |
| Activity (Ki) in nM | 14.791 |
| Polar Surface Area (PSA) | 64.36 |
| 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 | 0.96497827 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.6 |
| Ilogp | 4.74 |
| Xlogp3 | 5.79 |
| Wlogp | 5.47 |
| Mlogp | 3.7 |
| Silicos-it log p | 4.85 |
| Consensus log p | 4.91 |
| Esol log s | -5.7 |
| Esol solubility (mg/ml) | 8.19E-04 |
| Esol solubility (mol/l) | 2.00E-06 |
| Esol class | Moderately |
| Ali log s | -6.91 |
| Ali solubility (mg/ml) | 5.01E-05 |
| Ali solubility (mol/l) | 1.23E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.03 |
| Silicos-it solubility (mg/ml) | 3.79E-05 |
| Silicos-it solubility (mol/l) | 9.27E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.68 |
| 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 | 3 |
| Synthetic accessibility | 6.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.064 |
| Logd | 5.078 |
| Logp | 6.344 |
| F (20%) | 0.006 |
| F (30%) | 0.134 |
| Mdck | 2.14E-05 |
| Ppb | 0.9916 |
| Vdss | 1.905 |
| Fu | 0.0061 |
| Cyp1a2-inh | 0.177 |
| Cyp1a2-sub | 0.132 |
| Cyp2c19-inh | 0.883 |
| Cyp2c19-sub | 0.071 |
| Cl | 3.932 |
| T12 | 0.016 |
| H-ht | 0.322 |
| Dili | 0.928 |
| Roa | 0.172 |
| Fdamdd | 0.022 |
| Skinsen | 0.017 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.868 |
| Bcf | 3.001 |
| Igc50 | 5.226 |
| Lc50 | 6.487 |
| Lc50dm | 6.415 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.847 |
| Nr-aromatase | 0.807 |
| Nr-er | 0.393 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.379 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.447 |
| Sr-mmp | 0.657 |
| Sr-p53 | 0.214 |
| Vol | 430.719 |
| Dense | 0.948 |
| Flex | 24 |
| Nstereo | 0.375 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.589 |
| Fsp3 | 3.604 |
| Mce-18 | 0.6 |
| Natural product-likeness | 62.5 |
| Alarm nmr | -1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |