| General Information | |
|---|---|
| ZINC ID | ZINC000095554088 |
| Molecular Weight (Da) | 423 |
| SMILES | CC[C@@H]1COc2c(OC)ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23 |
| Molecular Formula | C25N2O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.297 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 4.155 |
| Activity (Ki) in nM | 6.761 |
| Polar Surface Area (PSA) | 69.56 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.97777515 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.6 |
| Ilogp | 3.45 |
| Xlogp3 | 4.53 |
| Wlogp | 4.05 |
| Mlogp | 2.53 |
| Silicos-it log p | 3.84 |
| Consensus log p | 3.68 |
| Esol log s | -5.22 |
| Esol solubility (mg/ml) | 0.00253 |
| Esol solubility (mol/l) | 0.00000599 |
| Esol class | Moderately |
| Ali log s | -5.71 |
| Ali solubility (mg/ml) | 0.000819 |
| Ali solubility (mol/l) | 0.00000194 |
| Ali class | Moderately |
| Silicos-it logsw | -5.73 |
| Silicos-it solubility (mg/ml) | 0.000785 |
| Silicos-it solubility (mol/l) | 0.00000186 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.66 |
| 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 | 5.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.415 |
| Logd | 3.797 |
| Logp | 4.451 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 3.06E-05 |
| Ppb | 0.8088 |
| Vdss | 0.755 |
| Fu | 0.0529 |
| Cyp1a2-inh | 0.219 |
| Cyp1a2-sub | 0.677 |
| Cyp2c19-inh | 0.868 |
| Cyp2c19-sub | 0.189 |
| Cl | 2.792 |
| T12 | 0.034 |
| H-ht | 0.887 |
| Dili | 0.286 |
| Roa | 0.017 |
| Fdamdd | 0.889 |
| Skinsen | 0.099 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.614 |
| Bcf | 2.85 |
| Igc50 | 4.48 |
| Lc50 | 5.853 |
| Lc50dm | 6.382 |
| Nr-ar | 0.064 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.736 |
| Nr-aromatase | 0.019 |
| Nr-er | 0.221 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.734 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.841 |
| Sr-mmp | 0.445 |
| Sr-p53 | 0.774 |
| Vol | 430.953 |
| Dense | 0.98 |
| Flex | 0.172 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.807 |
| Synth | 4.437 |
| Fsp3 | 0.6 |
| Mce-18 | 118.8 |
| Natural product-likeness | -0.321 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |