| General Information | |
|---|---|
| ZINC ID | ZINC000026376622 |
| Molecular Weight (Da) | 461 |
| SMILES | COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1cccc(Cl)c1Cl |
| Molecular Formula | C23Cl2N2O4 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.734 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 4.282 |
| Activity (Ki) in nM | 14.125 |
| 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 | 0.93559014 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.78 |
| Xlogp3 | 4.46 |
| Wlogp | 3.97 |
| Mlogp | 3.42 |
| Silicos-it log p | 4.98 |
| Consensus log p | 4.12 |
| Esol log s | -5.47 |
| Esol solubility (mg/ml) | 0.00156 |
| Esol solubility (mol/l) | 0.00000337 |
| Esol class | Moderately |
| Ali log s | -5.46 |
| Ali solubility (mg/ml) | 0.00162 |
| Ali solubility (mol/l) | 0.0000035 |
| Ali class | Moderately |
| Silicos-it logsw | -7.07 |
| Silicos-it solubility (mg/ml) | 0.0000389 |
| Silicos-it solubility (mol/l) | 8.43E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.95 |
| 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 | 3.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.089 |
| Logd | 3.25 |
| Logp | 4.395 |
| F (20%) | 0.012 |
| F (30%) | 0.074 |
| Mdck | 2.67E-05 |
| Ppb | 0.9714 |
| Vdss | 0.899 |
| Fu | 0.0285 |
| Cyp1a2-inh | 0.348 |
| Cyp1a2-sub | 0.892 |
| Cyp2c19-inh | 0.89 |
| Cyp2c19-sub | 0.641 |
| Cl | 5.859 |
| T12 | 0.359 |
| H-ht | 0.751 |
| Dili | 0.874 |
| Roa | 0.909 |
| Fdamdd | 0.844 |
| Skinsen | 0.1 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.029 |
| Bcf | 2.071 |
| Igc50 | 4.471 |
| Lc50 | 5.723 |
| Lc50dm | 5.281 |
| Nr-ar | 0.228 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.716 |
| Nr-aromatase | 0.803 |
| Nr-er | 0.478 |
| Nr-er-lbd | 0.459 |
| Nr-ppar-gamma | 0.344 |
| Sr-are | 0.816 |
| Sr-atad5 | 0.141 |
| Sr-hse | 0.058 |
| Sr-mmp | 0.218 |
| Sr-p53 | 0.614 |
| Vol | 435.987 |
| Dense | 1.055 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.58 |
| Synth | 2.441 |
| Fsp3 | 0.304 |
| Mce-18 | 54.4 |
| Natural product-likeness | -1.283 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |