| General Information | |
|---|---|
| ZINC ID | ZINC000095556443 |
| Molecular Weight (Da) | 407 |
| SMILES | CCC[C@@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23 |
| Molecular Formula | C25N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.435 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 4.628 |
| Activity (Ki) in nM | 2.344 |
| Polar Surface Area (PSA) | 60.33 |
| 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 | 0.8747549 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.6 |
| Ilogp | 3.79 |
| Xlogp3 | 4.92 |
| Wlogp | 4.43 |
| Mlogp | 3.07 |
| Silicos-it log p | 4.17 |
| Consensus log p | 4.08 |
| Esol log s | -5.38 |
| Esol solubility (mg/ml) | 0.00171 |
| Esol solubility (mol/l) | 0.0000042 |
| Esol class | Moderately |
| Ali log s | -5.92 |
| Ali solubility (mg/ml) | 0.000485 |
| Ali solubility (mol/l) | 0.00000119 |
| Ali class | Moderately |
| Silicos-it logsw | -6.02 |
| Silicos-it solubility (mg/ml) | 0.000386 |
| Silicos-it solubility (mol/l) | 0.00000094 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.29 |
| 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 | 5.75 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.797 |
| Logd | 4.293 |
| Logp | 4.976 |
| F (20%) | 0.001 |
| F (30%) | 0.014 |
| Mdck | 3.63E-05 |
| Ppb | 0.882 |
| Vdss | 0.8 |
| Fu | 0.0419 |
| Cyp1a2-inh | 0.236 |
| Cyp1a2-sub | 0.197 |
| Cyp2c19-inh | 0.869 |
| Cyp2c19-sub | 0.123 |
| Cl | 2.732 |
| T12 | 0.018 |
| H-ht | 0.895 |
| Dili | 0.394 |
| Roa | 0.065 |
| Fdamdd | 0.874 |
| Skinsen | 0.377 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.718 |
| Bcf | 2.76 |
| Igc50 | 4.936 |
| Lc50 | 5.663 |
| Lc50dm | 6.27 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.716 |
| Nr-aromatase | 0.017 |
| Nr-er | 0.262 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.033 |
| Sr-are | 0.734 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.813 |
| Sr-mmp | 0.57 |
| Sr-p53 | 0.73 |
| Vol | 422.163 |
| Dense | 0.962 |
| Flex | 0.172 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.817 |
| Synth | 4.397 |
| Fsp3 | 0.6 |
| Mce-18 | 115.2 |
| Natural product-likeness | -0.374 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |