| General Information | |
|---|---|
| ZINC ID | ZINC000040860931 |
| Molecular Weight (Da) | 474 |
| SMILES | C[C@H](CO)NC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCc1cccc2ccccc12 |
| Molecular Formula | C32N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 153.929 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 35 |
| LogP | 7.796 |
| Activity (Ki) in nM | 3981.072 |
| Polar Surface Area (PSA) | 49.33 |
| 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 | 0.90929144 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.66 |
| Xlogp3 | 5.8 |
| Wlogp | 7.62 |
| Mlogp | 3.56 |
| Silicos-it log p | 5.45 |
| Consensus log p | 4.68 |
| Esol log s | -5.77 |
| Esol solubility (mg/ml) | 0.000639 |
| Esol solubility (mol/l) | 0.00000168 |
| Esol class | Moderately |
| Ali log s | -7.83 |
| Ali solubility (mg/ml) | 0.00000566 |
| Ali solubility (mol/l) | 1.49E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.08 |
| Silicos-it solubility (mg/ml) | 0.00317 |
| Silicos-it solubility (mol/l) | 0.00000834 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.5 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.684 |
| Logd | 3.921 |
| Logp | 3.805 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 9.86E-05 |
| Ppb | 1.0049 |
| Vdss | 2.576 |
| Fu | 0.0112 |
| Cyp1a2-inh | 0.283 |
| Cyp1a2-sub | 0.82 |
| Cyp2c19-inh | 0.723 |
| Cyp2c19-sub | 0.069 |
| Cl | 4.1 |
| T12 | 0.931 |
| H-ht | 0.793 |
| Dili | 0.07 |
| Roa | 0.005 |
| Fdamdd | 0.302 |
| Skinsen | 0.972 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.844 |
| Bcf | 1.218 |
| Igc50 | 5.314 |
| Lc50 | 2.201 |
| Lc50dm | 4.418 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.065 |
| Nr-aromatase | 0.638 |
| Nr-er | 0.096 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.856 |
| Sr-are | 0.722 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.95 |
| Sr-mmp | 0.63 |
| Sr-p53 | 0.156 |
| Vol | 547.128 |
| Dense | 0.865 |
| Flex | 1.125 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.183 |
| Synth | 3.273 |
| Fsp3 | 0.406 |
| Mce-18 | 22 |
| Natural product-likeness | 0.29 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |