| General Information | |
|---|---|
| ZINC ID | ZINC000143216173 |
| Molecular Weight (Da) | 414 |
| SMILES | Cc1c2n(c(=O)c3cc(OC(=O)C(C)(C)C)cc(OC(=O)C(C)(C)C)c13)CCCC2 |
| Molecular Formula | C24N1O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.238 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 5.887 |
| Activity (Ki) in nM | 2630.27 |
| Polar Surface Area (PSA) | 74.6 |
| 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 | 0.846 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.54 |
| Ilogp | 4.26 |
| Xlogp3 | 4.5 |
| Wlogp | 4.55 |
| Mlogp | 4.01 |
| Silicos-it log p | 5.03 |
| Consensus log p | 4.47 |
| Esol log s | -5.09 |
| Esol solubility (mg/ml) | 0.00337 |
| Esol solubility (mol/l) | 0.00000814 |
| Esol class | Moderately |
| Ali log s | -5.79 |
| Ali solubility (mg/ml) | 0.000675 |
| Ali solubility (mol/l) | 0.00000163 |
| Ali class | Moderately |
| Silicos-it logsw | -5.99 |
| Silicos-it solubility (mg/ml) | 0.000425 |
| Silicos-it solubility (mol/l) | 0.00000103 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.63 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 2 |
| Synthetic accessibility | 3.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.982 |
| Logd | 4.378 |
| Logp | 5.933 |
| F (20%) | 0.999 |
| F (30%) | 0.998 |
| Mdck | - |
| Ppb | 96.50% |
| Vdss | 0.359 |
| Fu | 2.38% |
| Cyp1a2-inh | 0.731 |
| Cyp1a2-sub | 0.731 |
| Cyp2c19-inh | 0.88 |
| Cyp2c19-sub | 0.438 |
| Cl | 3.678 |
| T12 | 0.052 |
| H-ht | 0.016 |
| Dili | 0.418 |
| Roa | 0.264 |
| Fdamdd | 0.939 |
| Skinsen | 0.852 |
| Ec | 0.009 |
| Ei | 0.687 |
| Respiratory | 0.438 |
| Bcf | 2.279 |
| Igc50 | 5.105 |
| Lc50 | 6.462 |
| Lc50dm | 6.094 |
| Nr-ar | 0.053 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.552 |
| Nr-aromatase | 0.65 |
| Nr-er | 0.353 |
| Nr-er-lbd | 0.673 |
| Nr-ppar-gamma | 0.951 |
| Sr-are | 0.837 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.387 |
| Sr-mmp | 0.927 |
| Sr-p53 | 0.688 |
| Vol | 434.483 |
| Dense | 0.951 |
| Flex | 0.316 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.533 |
| Synth | 2.874 |
| Fsp3 | 0.542 |
| Mce-18 | 55.405 |
| Natural product-likeness | -0.214 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |