| General Information | |
|---|---|
| ZINC ID | ZINC000072107442 |
| Molecular Weight (Da) | 409 |
| SMILES | CCCCCOc1cccc2c(=O)c(C(=O)NC34CC5CC(CC(C5)C3)C4)c[nH]c12 |
| Molecular Formula | C25N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.849 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 4.742 |
| Activity (Ki) in nM | 257.04 |
| Polar Surface Area (PSA) | 71.19 |
| 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 | 0.93787556 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.6 |
| Ilogp | 3.42 |
| Xlogp3 | 5.48 |
| Wlogp | 4.8 |
| Mlogp | 3.07 |
| Silicos-it log p | 5.47 |
| Consensus log p | 4.45 |
| Esol log s | -5.54 |
| Esol solubility (mg/ml) | 0.00117 |
| Esol solubility (mol/l) | 0.00000286 |
| Esol class | Moderately |
| Ali log s | -6.73 |
| Ali solubility (mg/ml) | 0.0000756 |
| Ali solubility (mol/l) | 0.00000018 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.33 |
| Silicos-it solubility (mg/ml) | 0.0000189 |
| Silicos-it solubility (mol/l) | 4.62E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.9 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.37 |
| Logd | 4.343 |
| Logp | 5.468 |
| F (20%) | 0.004 |
| F (30%) | 0.012 |
| Mdck | - |
| Ppb | 95.91% |
| Vdss | 0.536 |
| Fu | 2.07% |
| Cyp1a2-inh | 0.317 |
| Cyp1a2-sub | 0.158 |
| Cyp2c19-inh | 0.889 |
| Cyp2c19-sub | 0.067 |
| Cl | 2.155 |
| T12 | 0.033 |
| H-ht | 0.506 |
| Dili | 0.129 |
| Roa | 0.084 |
| Fdamdd | 0.286 |
| Skinsen | 0.4 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.513 |
| Bcf | 1.991 |
| Igc50 | 4.778 |
| Lc50 | 5.769 |
| Lc50dm | 6.269 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.953 |
| Nr-aromatase | 0.924 |
| Nr-er | 0.229 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.142 |
| Sr-are | 0.79 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.946 |
| Sr-mmp | 0.797 |
| Sr-p53 | 0.899 |
| Vol | 430.719 |
| Dense | 0.948 |
| Flex | 0.32 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.647 |
| Synth | 3.677 |
| Fsp3 | 0.6 |
| Mce-18 | 67.5 |
| Natural product-likeness | -0.51 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |