| General Information | |
|---|---|
| ZINC ID | ZINC000026382115 |
| Molecular Weight (Da) | 427 |
| SMILES | COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1ccccc1Cl |
| Molecular Formula | C23Cl1N2O4 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.93 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 3.617 |
| Activity (Ki) in nM | 69.183 |
| Polar Surface Area (PSA) | 60.77 |
| 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 | 0.92664462 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.42 |
| Xlogp3 | 3.83 |
| Wlogp | 3.32 |
| Mlogp | 2.94 |
| Silicos-it log p | 4.34 |
| Consensus log p | 3.57 |
| Esol log s | -4.87 |
| Esol solubility (mg/ml) | 0.00571 |
| Esol solubility (mol/l) | 0.0000134 |
| Esol class | Moderately |
| Ali log s | -4.8 |
| Ali solubility (mg/ml) | 0.00674 |
| Ali solubility (mol/l) | 0.0000158 |
| Ali class | Moderately |
| Silicos-it logsw | -6.49 |
| Silicos-it solubility (mg/ml) | 0.000138 |
| Silicos-it solubility (mol/l) | 0.00000032 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.18 |
| 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 | 3.03 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.523 |
| Logd | 2.942 |
| Logp | 3.426 |
| F (20%) | 0.018 |
| F (30%) | 0.709 |
| Mdck | 3.28E-05 |
| Ppb | 0.957 |
| Vdss | 0.887 |
| Fu | 0.0419 |
| Cyp1a2-inh | 0.297 |
| Cyp1a2-sub | 0.769 |
| Cyp2c19-inh | 0.897 |
| Cyp2c19-sub | 0.776 |
| Cl | 5.79 |
| T12 | 0.468 |
| H-ht | 0.844 |
| Dili | 0.846 |
| Roa | 0.895 |
| Fdamdd | 0.793 |
| Skinsen | 0.101 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.022 |
| Bcf | 1.584 |
| Igc50 | 3.544 |
| Lc50 | 4.812 |
| Lc50dm | 4.511 |
| Nr-ar | 0.106 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.722 |
| Nr-aromatase | 0.695 |
| Nr-er | 0.505 |
| Nr-er-lbd | 0.408 |
| Nr-ppar-gamma | 0.339 |
| Sr-are | 0.78 |
| Sr-atad5 | 0.144 |
| Sr-hse | 0.027 |
| Sr-mmp | 0.177 |
| Sr-p53 | 0.533 |
| Vol | 420.776 |
| Dense | 1.013 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.638 |
| Synth | 2.306 |
| Fsp3 | 0.304 |
| Mce-18 | 52.133 |
| Natural product-likeness | -1.302 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |