| General Information | |
|---|---|
| ZINC ID | ZINC000095555709 |
| Molecular Weight (Da) | 402 |
| SMILES | Cc1ccc([C@@H]2COc3cccc4c(=O)c(C(=O)NC5CCCCC5)cn2c34)cc1 |
| Molecular Formula | C25N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.613 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 5.084 |
| Activity (Ki) in nM | 467.735 |
| 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 | 1.10951864 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.36 |
| Ilogp | 3.44 |
| Xlogp3 | 4.63 |
| Wlogp | 4.35 |
| Mlogp | 2.85 |
| Silicos-it log p | 4.43 |
| Consensus log p | 3.94 |
| Esol log s | -5.38 |
| Esol solubility (mg/ml) | 0.00167 |
| Esol solubility (mol/l) | 0.00000414 |
| Esol class | Moderately |
| Ali log s | -5.62 |
| Ali solubility (mg/ml) | 0.00096 |
| Ali solubility (mol/l) | 0.00000238 |
| Ali class | Moderately |
| Silicos-it logsw | -7.1 |
| Silicos-it solubility (mg/ml) | 0.0000317 |
| Silicos-it solubility (mol/l) | 7.87E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.47 |
| 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 | 3.82 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7 |
| Logd | 3.772 |
| Logp | 5.067 |
| F (20%) | 0.03 |
| F (30%) | 0.992 |
| Mdck | 2.09E-05 |
| Ppb | 0.9724 |
| Vdss | 1.652 |
| Fu | 0.0117 |
| Cyp1a2-inh | 0.203 |
| Cyp1a2-sub | 0.554 |
| Cyp2c19-inh | 0.724 |
| Cyp2c19-sub | 0.21 |
| Cl | 3.026 |
| T12 | 0.032 |
| H-ht | 0.882 |
| Dili | 0.924 |
| Roa | 0.457 |
| Fdamdd | 0.966 |
| Skinsen | 0.439 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.545 |
| Bcf | 1.096 |
| Igc50 | 4.926 |
| Lc50 | 5.868 |
| Lc50dm | 5.426 |
| Nr-ar | 0.534 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.799 |
| Nr-aromatase | 0.781 |
| Nr-er | 0.344 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.708 |
| Sr-are | 0.676 |
| Sr-atad5 | 0.068 |
| Sr-hse | 0.319 |
| Sr-mmp | 0.547 |
| Sr-p53 | 0.683 |
| Vol | 422.81 |
| Dense | 0.951 |
| Flex | 0.138 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.708 |
| Synth | 2.888 |
| Fsp3 | 0.36 |
| Mce-18 | 90.235 |
| Natural product-likeness | -0.606 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |