| General Information | |
|---|---|
| ZINC ID | ZINC000072123022 |
| Molecular Weight (Da) | 392 |
| SMILES | CCN1C(=O)CN(Cc2ccc(-c3cccc(CC4CCCCC4)n3)cc2)C1=O |
| Molecular Formula | C24N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.78 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 5.159 |
| Activity (Ki) in nM | 19.953 |
| Polar Surface Area (PSA) | 53.51 |
| 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 | 0.91436177 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.46 |
| Ilogp | 4.02 |
| Xlogp3 | 4.81 |
| Wlogp | 3.74 |
| Mlogp | 2.84 |
| Silicos-it log p | 4.42 |
| Consensus log p | 3.97 |
| Esol log s | -5.21 |
| Esol solubility (mg/ml) | 2.43E-03 |
| Esol solubility (mol/l) | 6.20E-06 |
| Esol class | Moderately |
| Ali log s | -5.67 |
| Ali solubility (mg/ml) | 8.44E-04 |
| Ali solubility (mol/l) | 2.16E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.79 |
| Silicos-it solubility (mg/ml) | 6.36E-05 |
| Silicos-it solubility (mol/l) | 1.63E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.27 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.489 |
| Logd | 4.461 |
| Logp | 5.665 |
| F (20%) | 0.764 |
| F (30%) | 0.92 |
| Mdck | 1.56E-05 |
| Ppb | 0.9613 |
| Vdss | 0.971 |
| Fu | 0.0129 |
| Cyp1a2-inh | 0.546 |
| Cyp1a2-sub | 0.503 |
| Cyp2c19-inh | 0.881 |
| Cyp2c19-sub | 0.055 |
| Cl | 8.219 |
| T12 | 0.394 |
| H-ht | 0.809 |
| Dili | 0.665 |
| Roa | 0.046 |
| Fdamdd | 0.907 |
| Skinsen | 0.182 |
| Ec | 0.003 |
| Ei | 0.029 |
| Respiratory | 0.431 |
| Bcf | 1.997 |
| Igc50 | 5.105 |
| Lc50 | 5.812 |
| Lc50dm | 5.947 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.214 |
| Nr-aromatase | 0.945 |
| Nr-er | 0.608 |
| Nr-er-lbd | 0.033 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.657 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.895 |
| Sr-mmp | 0.836 |
| Sr-p53 | 0.061 |
| Vol | 418.913 |
| Dense | 0.934 |
| Flex | 24 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.668 |
| Fsp3 | 2.536 |
| Mce-18 | 0.417 |
| Natural product-likeness | 49.412 |
| Alarm nmr | -0.94 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |