| General Information | |
|---|---|
| ZINC ID | ZINC000072118273 |
| Molecular Weight (Da) | 330 |
| SMILES | COCCn1cc(C(=O)c2cccc3ccccc23)c2cccnc21 |
| Molecular Formula | C21N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.971 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 3.238 |
| Activity (Ki) in nM | 199.526 |
| Polar Surface Area (PSA) | 44.12 |
| 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 | 0.92279851 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.14 |
| Ilogp | 2.9 |
| Xlogp3 | 3.64 |
| Wlogp | 4.07 |
| Mlogp | 2.49 |
| Silicos-it log p | 4.18 |
| Consensus log p | 3.45 |
| Esol log s | -4.41 |
| Esol solubility (mg/ml) | 0.0127 |
| Esol solubility (mol/l) | 0.0000386 |
| Esol class | Moderately |
| Ali log s | -4.25 |
| Ali solubility (mg/ml) | 0.0184 |
| Ali solubility (mol/l) | 0.0000556 |
| Ali class | Moderately |
| Silicos-it logsw | -7.14 |
| Silicos-it solubility (mg/ml) | 0.0000241 |
| Silicos-it solubility (mol/l) | 7.29E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.73 |
| 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 | 1 |
| Synthetic accessibility | 2.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.535 |
| Logd | 3.43 |
| Logp | 3.89 |
| F (20%) | 0.096 |
| F (30%) | 0.984 |
| Mdck | 1.83E-05 |
| Ppb | 0.9676 |
| Vdss | 1.953 |
| Fu | 0.018 |
| Cyp1a2-inh | 0.914 |
| Cyp1a2-sub | 0.681 |
| Cyp2c19-inh | 0.762 |
| Cyp2c19-sub | 0.087 |
| Cl | 4.385 |
| T12 | 0.057 |
| H-ht | 0.458 |
| Dili | 0.968 |
| Roa | 0.235 |
| Fdamdd | 0.109 |
| Skinsen | 0.229 |
| Ec | 0.003 |
| Ei | 0.225 |
| Respiratory | 0.547 |
| Bcf | 1.927 |
| Igc50 | 4.446 |
| Lc50 | 5.577 |
| Lc50dm | 6.316 |
| Nr-ar | 0.029 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.7 |
| Nr-aromatase | 0.923 |
| Nr-er | 0.67 |
| Nr-er-lbd | 0.81 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.789 |
| Sr-atad5 | 0.087 |
| Sr-hse | 0.036 |
| Sr-mmp | 0.605 |
| Sr-p53 | 0.521 |
| Vol | 350.756 |
| Dense | 0.941 |
| Flex | 0.227 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.518 |
| Synth | 2.166 |
| Fsp3 | 0.143 |
| Mce-18 | 20 |
| Natural product-likeness | -1.073 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |