| General Information | |
|---|---|
| ZINC ID | ZINC000014975868 |
| Molecular Weight (Da) | 398 |
| SMILES | COC(=O)c1ccc2c(c1)c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1 |
| Molecular Formula | C24N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.592 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 3.79 |
| Activity (Ki) in nM | 239.883 |
| Polar Surface Area (PSA) | 57.53 |
| 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 | 0.65272271 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.58 |
| Ilogp | 3.97 |
| Xlogp3 | 4.19 |
| Wlogp | 4.72 |
| Mlogp | 3.04 |
| Silicos-it log p | 4.91 |
| Consensus log p | 4.17 |
| Esol log s | -4.78 |
| Esol solubility (mg/ml) | 6.63E-03 |
| Esol solubility (mol/l) | 1.67E-05 |
| Esol class | Moderately |
| Ali log s | -5.11 |
| Ali solubility (mg/ml) | 3.10E-03 |
| Ali solubility (mol/l) | 7.81E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.84 |
| Silicos-it solubility (mg/ml) | 5.80E-04 |
| Silicos-it solubility (mol/l) | 1.46E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.75 |
| 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 | 3.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.966 |
| Logd | 3.843 |
| Logp | 5.061 |
| F (20%) | 0.026 |
| F (30%) | 0.053 |
| Mdck | 2.05E-05 |
| Ppb | 0.9479 |
| Vdss | 1.272 |
| Fu | 0.0421 |
| Cyp1a2-inh | 0.101 |
| Cyp1a2-sub | 0.479 |
| Cyp2c19-inh | 0.814 |
| Cyp2c19-sub | 0.253 |
| Cl | 6.201 |
| T12 | 0.046 |
| H-ht | 0.416 |
| Dili | 0.737 |
| Roa | 0.283 |
| Fdamdd | 0.922 |
| Skinsen | 0.057 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.894 |
| Bcf | 1.587 |
| Igc50 | 4.925 |
| Lc50 | 5.562 |
| Lc50dm | 6.492 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.449 |
| Nr-aromatase | 0.931 |
| Nr-er | 0.456 |
| Nr-er-lbd | 0.663 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.502 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.279 |
| Sr-mmp | 0.401 |
| Sr-p53 | 0.169 |
| Vol | 419.773 |
| Dense | 0.946 |
| Flex | 21 |
| Nstereo | 0.286 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.541 |
| Fsp3 | 2.739 |
| Mce-18 | 0.583 |
| Natural product-likeness | 65.368 |
| Alarm nmr | -0.445 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |