| General Information | |
|---|---|
| ZINC ID | ZINC000084670652 |
| Molecular Weight (Da) | 405 |
| SMILES | Cn1cc(C(=O)c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC[C@@H](O)C[C@@H]32)c2ccccc21 |
| Molecular Formula | C25N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.71 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 30 |
| LogP | 4.211 |
| Activity (Ki) in nM | 407.38 |
| Polar Surface Area (PSA) | 71.69 |
| 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 | 0.922 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.23 |
| Xlogp3 | 3.89 |
| Wlogp | 4.53 |
| Mlogp | 2.55 |
| Silicos-it log p | 3.9 |
| Consensus log p | 3.62 |
| Esol log s | -5.04 |
| Esol solubility (mg/ml) | 0.00368 |
| Esol solubility (mol/l) | 0.00000906 |
| Esol class | Moderately |
| Ali log s | -5.09 |
| Ali solubility (mg/ml) | 0.00327 |
| Ali solubility (mol/l) | 0.00000807 |
| Ali class | Moderately |
| Silicos-it logsw | -5.83 |
| Silicos-it solubility (mg/ml) | 0.000601 |
| Silicos-it solubility (mol/l) | 0.00000148 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.01 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.226 |
| Logd | 3.978 |
| Logp | 5.088 |
| F (20%) | 0.005 |
| F (30%) | 0.021 |
| Mdck | 1.32E-05 |
| Ppb | 0.9852 |
| Vdss | 0.743 |
| Fu | 0.0122 |
| Cyp1a2-inh | 0.735 |
| Cyp1a2-sub | 0.934 |
| Cyp2c19-inh | 0.782 |
| Cyp2c19-sub | 0.363 |
| Cl | 5.76 |
| T12 | 0.083 |
| H-ht | 0.86 |
| Dili | 0.552 |
| Roa | 0.875 |
| Fdamdd | 0.953 |
| Skinsen | 0.036 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.787 |
| Bcf | 1.522 |
| Igc50 | 5.069 |
| Lc50 | 5.928 |
| Lc50dm | 6.435 |
| Nr-ar | 0.039 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.823 |
| Nr-aromatase | 0.855 |
| Nr-er | 0.701 |
| Nr-er-lbd | 0.854 |
| Nr-ppar-gamma | 0.363 |
| Sr-are | 0.629 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.77 |
| Sr-mmp | 0.968 |
| Sr-p53 | 0.775 |
| Vol | 423.24 |
| Dense | 0.957 |
| Flex | 0.074 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 4 |
| Qed | 0.615 |
| Synth | 3.656 |
| Fsp3 | 0.4 |
| Mce-18 | 102 |
| Natural product-likeness | 1.09 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |