| General Information | |
|---|---|
| ZINC ID | ZINC000020108293 |
| Molecular Weight (Da) | 487 |
| SMILES | Cc1ccc([C@@H](C(=O)Nc2ccc3c(c2)OCCO3)N(C)C(=O)/C=Cc2ccc3c(c2)OCO3)cc1 |
| Molecular Formula | C28N2O6 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.38 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 36 |
| LogP | 4 |
| Activity (Ki) in nM | 1479.11 |
| Polar Surface Area (PSA) | 86.33 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.2958877 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.88 |
| Xlogp3 | 4.3 |
| Wlogp | 3.72 |
| Mlogp | 2.29 |
| Silicos-it log p | 4.45 |
| Consensus log p | 3.73 |
| Esol log s | -5.41 |
| Esol solubility (mg/ml) | 0.0019 |
| Esol solubility (mol/l) | 0.00000391 |
| Esol class | Moderately |
| Ali log s | -5.83 |
| Ali solubility (mg/ml) | 0.000726 |
| Ali solubility (mol/l) | 0.00000149 |
| Ali class | Moderately |
| Silicos-it logsw | -7.25 |
| Silicos-it solubility (mg/ml) | 0.0000273 |
| Silicos-it solubility (mol/l) | 5.61E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.21 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 3 |
| Synthetic accessibility | 4.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.107 |
| Logd | 3.76 |
| Logp | 4.453 |
| F (20%) | 0.005 |
| F (30%) | 0.089 |
| Mdck | - |
| Ppb | 99.48% |
| Vdss | 0.663 |
| Fu | 0.65% |
| Cyp1a2-inh | 0.494 |
| Cyp1a2-sub | 0.655 |
| Cyp2c19-inh | 0.937 |
| Cyp2c19-sub | 0.551 |
| Cl | 13.526 |
| T12 | 0.107 |
| H-ht | 0.137 |
| Dili | 0.966 |
| Roa | 0.064 |
| Fdamdd | 0.036 |
| Skinsen | 0.076 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.029 |
| Bcf | 1.227 |
| Igc50 | 3.807 |
| Lc50 | 4.936 |
| Lc50dm | 4.42 |
| Nr-ar | 0.092 |
| Nr-ar-lbd | 0.091 |
| Nr-ahr | 0.961 |
| Nr-aromatase | 0.127 |
| Nr-er | 0.606 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.873 |
| Sr-atad5 | 0.95 |
| Sr-hse | 0.405 |
| Sr-mmp | 0.845 |
| Sr-p53 | 0.911 |
| Vol | 493.159 |
| Dense | 0.986 |
| Flex | 0.267 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 8 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.522 |
| Synth | 2.948 |
| Fsp3 | 0.214 |
| Mce-18 | 85.765 |
| Natural product-likeness | -0.893 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |