| General Information | |
|---|---|
| ZINC ID | ZINC000072118264 |
| Molecular Weight (Da) | 344 |
| SMILES | COCCn1cc(C(=O)Nc2cccc3ccccc23)c2ccccc21 |
| Molecular Formula | C22N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.671 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 3.664 |
| Activity (Ki) in nM | 6.31 |
| Polar Surface Area (PSA) | 43.26 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.93673908 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.14 |
| Ilogp | 3.42 |
| Xlogp3 | 3.87 |
| Wlogp | 4.5 |
| Mlogp | 2.97 |
| Silicos-it log p | 3.96 |
| Consensus log p | 3.74 |
| Esol log s | -4.56 |
| Esol solubility (mg/ml) | 9.53E-03 |
| Esol solubility (mol/l) | 2.77E-05 |
| Esol class | Moderately |
| Ali log s | -4.48 |
| Ali solubility (mg/ml) | 1.15E-02 |
| Ali solubility (mol/l) | 3.35E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.55 |
| Silicos-it solubility (mg/ml) | 9.66E-06 |
| Silicos-it solubility (mol/l) | 2.81E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.65 |
| 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 | 2.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.516 |
| Logd | 3.611 |
| Logp | 4.336 |
| F (20%) | 0.952 |
| F (30%) | 0.993 |
| Mdck | 2.01E-05 |
| Ppb | 0.9669 |
| Vdss | 1.298 |
| Fu | 0.0129 |
| Cyp1a2-inh | 0.768 |
| Cyp1a2-sub | 0.869 |
| Cyp2c19-inh | 0.875 |
| Cyp2c19-sub | 0.096 |
| Cl | 3.498 |
| T12 | 0.111 |
| H-ht | 0.852 |
| Dili | 0.971 |
| Roa | 0.406 |
| Fdamdd | 0.248 |
| Skinsen | 0.752 |
| Ec | 0.003 |
| Ei | 0.414 |
| Respiratory | 0.182 |
| Bcf | 1.452 |
| Igc50 | 4.3 |
| Lc50 | 5.251 |
| Lc50dm | 5.859 |
| Nr-ar | 0.041 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.883 |
| Nr-aromatase | 0.907 |
| Nr-er | 0.526 |
| Nr-er-lbd | 0.303 |
| Nr-ppar-gamma | 0.043 |
| Sr-are | 0.894 |
| Sr-atad5 | 0.066 |
| Sr-hse | 0.197 |
| Sr-mmp | 0.834 |
| Sr-p53 | 0.689 |
| Vol | 368.052 |
| Dense | 0.935 |
| Flex | 22 |
| Nstereo | 0.273 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 5 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.57 |
| Fsp3 | 1.924 |
| Mce-18 | 0.136 |
| Natural product-likeness | 20 |
| Alarm nmr | -1.567 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |