| General Information | |
|---|---|
| ZINC ID | ZINC000072119778 |
| Molecular Weight (Da) | 355 |
| SMILES | COCCn1cc(C(=O)c2ccccc2-c2ccccc2)c2ccccc21 |
| Molecular Formula | C24N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.678 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 4.894 |
| Activity (Ki) in nM | 630.957 |
| Polar Surface Area (PSA) | 31.23 |
| 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 | 0.94369626 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.12 |
| Ilogp | 3.55 |
| Xlogp3 | 4.76 |
| Wlogp | 5.19 |
| Mlogp | 3.27 |
| Silicos-it log p | 5.3 |
| Consensus log p | 4.41 |
| Esol log s | -5.22 |
| Esol solubility (mg/ml) | 0.00213 |
| Esol solubility (mol/l) | 0.000006 |
| Esol class | Moderately |
| Ali log s | -5.15 |
| Ali solubility (mg/ml) | 0.00254 |
| Ali solubility (mol/l) | 0.00000714 |
| Ali class | Moderately |
| Silicos-it logsw | -8.33 |
| Silicos-it solubility (mg/ml) | 0.00000165 |
| Silicos-it solubility (mol/l) | 4.63E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.09 |
| 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 | 2.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.025 |
| Logd | 3.979 |
| Logp | 4.888 |
| F (20%) | 0.94 |
| F (30%) | 0.982 |
| Mdck | 1.66E-05 |
| Ppb | 0.9887 |
| Vdss | 1.003 |
| Fu | 0.0079 |
| Cyp1a2-inh | 0.918 |
| Cyp1a2-sub | 0.586 |
| Cyp2c19-inh | 0.743 |
| Cyp2c19-sub | 0.061 |
| Cl | 4.974 |
| T12 | 0.027 |
| H-ht | 0.131 |
| Dili | 0.921 |
| Roa | 0.145 |
| Fdamdd | 0.257 |
| Skinsen | 0.117 |
| Ec | 0.003 |
| Ei | 0.798 |
| Respiratory | 0.118 |
| Bcf | 2.262 |
| Igc50 | 5.033 |
| Lc50 | 6.221 |
| Lc50dm | 6.742 |
| Nr-ar | 0.068 |
| Nr-ar-lbd | 0.052 |
| Nr-ahr | 0.689 |
| Nr-aromatase | 0.905 |
| Nr-er | 0.795 |
| Nr-er-lbd | 0.867 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.879 |
| Sr-atad5 | 0.265 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.801 |
| Sr-p53 | 0.492 |
| Vol | 389.01 |
| Dense | 0.913 |
| Flex | 0.261 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.446 |
| Synth | 1.968 |
| Fsp3 | 0.125 |
| Mce-18 | 20 |
| Natural product-likeness | -0.955 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |