| General Information | |
|---|---|
| ZINC ID | ZINC000299864194 |
| Molecular Weight (Da) | 444 |
| SMILES | C[C@@H](CO)NC(=O)CCC/C=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1 |
| Molecular Formula | C26N1O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.757 |
| HBA | 5 |
| HBD | 4 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 32 |
| LogP | 2.596 |
| Activity (Ki) in nM | 954.993 |
| Polar Surface Area (PSA) | 106.86 |
| 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 | 0.62043428 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.54 |
| Ilogp | 3.28 |
| Xlogp3 | 2.3 |
| Wlogp | 2.72 |
| Mlogp | 1.7 |
| Silicos-it log p | 4.61 |
| Consensus log p | 2.92 |
| Esol log s | -3.25 |
| Esol solubility (mg/ml) | 0.247 |
| Esol solubility (mol/l) | 0.000557 |
| Esol class | Soluble |
| Ali log s | -4.18 |
| Ali solubility (mg/ml) | 0.0292 |
| Ali solubility (mol/l) | 0.0000658 |
| Ali class | Moderately |
| Silicos-it logsw | -4.64 |
| Silicos-it solubility (mg/ml) | 0.0102 |
| Silicos-it solubility (mol/l) | 0.0000231 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.37 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| 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 | 4.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.896 |
| Logd | 1.301 |
| Logp | 1.056 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 78.43% |
| Vdss | 0.343 |
| Fu | 5.29% |
| Cyp1a2-inh | 0.027 |
| Cyp1a2-sub | 0.222 |
| Cyp2c19-inh | 0.055 |
| Cyp2c19-sub | 0.281 |
| Cl | 6.704 |
| T12 | 0.945 |
| H-ht | 0.668 |
| Dili | 0.034 |
| Roa | 0.954 |
| Fdamdd | 0.96 |
| Skinsen | 0.416 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.089 |
| Bcf | 0.337 |
| Igc50 | 2.44 |
| Lc50 | 3.107 |
| Lc50dm | 4.475 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.008 |
| Nr-aromatase | 0.019 |
| Nr-er | 0.472 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.235 |
| Sr-are | 0.429 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.027 |
| Sr-mmp | 0.118 |
| Sr-p53 | 0.442 |
| Vol | 477.632 |
| Dense | 0.928 |
| Flex | 0.933 |
| Nstereo | 5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.277 |
| Synth | 3.978 |
| Fsp3 | 0.538 |
| Mce-18 | 44.8 |
| Natural product-likeness | 1.167 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |