| General Information | |
|---|---|
| ZINC ID | ZINC000040393442 |
| Molecular Weight (Da) | 414 |
| SMILES | C[C@H](CO)NC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCc1ccco1 |
| Molecular Formula | C26N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.904 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 30 |
| LogP | 5.634 |
| Activity (Ki) in nM | 741.31 |
| Polar Surface Area (PSA) | 62.47 |
| 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 | 0.65799623 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.98 |
| Xlogp3 | 3.26 |
| Wlogp | 6.05 |
| Mlogp | 3.05 |
| Silicos-it log p | 2.73 |
| Consensus log p | 3.29 |
| Esol log s | -4.64 |
| Esol solubility (mg/ml) | 0.0109 |
| Esol solubility (mol/l) | 0.0000231 |
| Esol class | Moderately |
| Ali log s | -4.62 |
| Ali solubility (mg/ml) | 0.0114 |
| Ali solubility (mol/l) | 0.000024 |
| Ali class | Moderately |
| Silicos-it logsw | -5.05 |
| Silicos-it solubility (mg/ml) | 0.00426 |
| Silicos-it solubility (mol/l) | 0.00000899 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.87 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.79 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.013 |
| Logd | 2.546 |
| Logp | 1.897 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 8.62E-05 |
| Ppb | 0.9957 |
| Vdss | 2.866 |
| Fu | 0.0106 |
| Cyp1a2-inh | 0.275 |
| Cyp1a2-sub | 0.845 |
| Cyp2c19-inh | 0.521 |
| Cyp2c19-sub | 0.075 |
| Cl | 3.851 |
| T12 | 0.951 |
| H-ht | 0.373 |
| Dili | 0.038 |
| Roa | 0.004 |
| Fdamdd | 0.37 |
| Skinsen | 0.951 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.826 |
| Bcf | 1.344 |
| Igc50 | 4.831 |
| Lc50 | 2.599 |
| Lc50dm | 3.951 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.002 |
| Nr-aromatase | 0.109 |
| Nr-er | 0.069 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.785 |
| Sr-are | 0.794 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.95 |
| Sr-mmp | 0.47 |
| Sr-p53 | 0.045 |
| Vol | 468.608 |
| Dense | 0.882 |
| Flex | 1.8 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.241 |
| Synth | 3.405 |
| Fsp3 | 0.5 |
| Mce-18 | 12 |
| Natural product-likeness | 0.296 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |