| General Information | |
|---|---|
| ZINC ID | GW405833 |
| Molecular Weight (Da) | 446 |
| SMILES | COc1ccc2c(c1)c(CCN1CCOCC1)c(n2C(=O)c1cccc(c1Cl)Cl)C |
| Molecular Formula | C23H24Cl2N2O3 |
| Action | Partial agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.37 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 4.45 |
| Activity (Ki) in nM | 107.152 |
| Polar Surface Area (PSA) | 43.7 |
| 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 | 0.95070898 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.35 |
| Ilogp | 4.03 |
| Xlogp3 | 5.09 |
| Wlogp | 4.45 |
| Mlogp | 3.9 |
| Silicos-it log p | 5.43 |
| Consensus log p | 4.58 |
| Esol log s | -5.79 |
| Esol solubility (mg/ml) | 7.18E-04 |
| Esol solubility (mol/l) | 1.61E-06 |
| Esol class | Moderately |
| Ali log s | -5.75 |
| Ali solubility (mg/ml) | 7.94E-04 |
| Ali solubility (mol/l) | 1.78E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.54 |
| Silicos-it solubility (mg/ml) | 1.28E-05 |
| Silicos-it solubility (mol/l) | 2.86E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.41 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.05 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.925 |
| Logd | 3.626 |
| Logp | 4.999 |
| F (20%) | 0.009 |
| F (30%) | 0.005 |
| Mdck | 1.97E-05 |
| Ppb | 96.51% |
| Vdss | 1.538 |
| Fu | 2.54% |
| Cyp1a2-inh | 0.697 |
| Cyp1a2-sub | 0.949 |
| Cyp2c19-inh | 0.82 |
| Cyp2c19-sub | 0.79 |
| Cl | 5.508 |
| T12 | 0.048 |
| H-ht | 0.42 |
| Dili | 0.796 |
| Roa | 0.626 |
| Fdamdd | 0.863 |
| Skinsen | 0.094 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.808 |
| Bcf | 2.241 |
| Igc50 | 4.778 |
| Lc50 | 6.331 |
| Lc50dm | 6.049 |
| Nr-ar | 0.162 |
| Nr-ar-lbd | 0.028 |
| Nr-ahr | 0.636 |
| Nr-aromatase | 0.835 |
| Nr-er | 0.41 |
| Nr-er-lbd | 0.459 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.631 |
| Sr-atad5 | 0.075 |
| Sr-hse | 0.025 |
| Sr-mmp | 0.096 |
| Sr-p53 | 0.57 |
| Vol | 429.833 |
| Dense | 1.038 |
| Flex | 0.261 |
| 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 | 0.562 |
| Synth | 2.437 |
| Fsp3 | 0.348 |
| Mce-18 | 51.935 |
| Natural product-likeness | -1.207 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |