| General Information | |
|---|---|
| ZINC ID | ZINC000042852699 |
| Molecular Weight (Da) | 554 |
| SMILES | C[C@H](CO)NC(=O)CCC/C=CC/C=CC/C=CC/C=CCCOC(=O)c1cccc2c1O[C@@](C)(C(C)(C)C)O2 |
| Molecular Formula | C33N1O6 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 163.692 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 40 |
| LogP | 6.695 |
| Activity (Ki) in nM | 1023.293 |
| Polar Surface Area (PSA) | 94.09 |
| 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 | 0.675 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.52 |
| Ilogp | 2.92 |
| Xlogp3 | 3.48 |
| Wlogp | 6.83 |
| Mlogp | 2.52 |
| Silicos-it log p | 4.79 |
| Consensus log p | 3.92 |
| Esol log s | -4.59 |
| Esol solubility (mg/ml) | 0.0106 |
| Esol solubility (mol/l) | 0.0000256 |
| Esol class | Moderately |
| Ali log s | -4.86 |
| Ali solubility (mg/ml) | 0.00571 |
| Ali solubility (mol/l) | 0.0000138 |
| Ali class | Moderately |
| Silicos-it logsw | -8.03 |
| Silicos-it solubility (mg/ml) | 0.00000388 |
| Silicos-it solubility (mol/l) | 9.35E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.36 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.727 |
| Logd | 2.853 |
| Logp | 2.989 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 3.58E-05 |
| Ppb | 1 |
| Vdss | 1.971 |
| Fu | 0.009 |
| Cyp1a2-inh | 0.173 |
| Cyp1a2-sub | 0.167 |
| Cyp2c19-inh | 0.649 |
| Cyp2c19-sub | 0.54 |
| Cl | 2.873 |
| T12 | 0.914 |
| H-ht | 0.312 |
| Dili | 0.481 |
| Roa | 0.001 |
| Fdamdd | 0.114 |
| Skinsen | 0.484 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.66 |
| Bcf | 1.062 |
| Igc50 | 4.533 |
| Lc50 | 3.122 |
| Lc50dm | 4.149 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.037 |
| Nr-ahr | 0.013 |
| Nr-aromatase | 0.808 |
| Nr-er | 0.097 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.643 |
| Sr-are | 0.741 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.901 |
| Sr-mmp | 0.627 |
| Sr-p53 | 0.208 |
| Vol | 602.221 |
| Dense | 0.919 |
| Flex | 1.188 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.132 |
| Synth | 4.139 |
| Fsp3 | 0.515 |
| Mce-18 | 54.72 |
| Natural product-likeness | 0.367 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |