| General Information | |
|---|---|
| ZINC ID | ZINC000026377707 |
| Molecular Weight (Da) | 413 |
| SMILES | COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1 |
| Molecular Formula | C23Cl1N2O3 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.304 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 4.563 |
| Activity (Ki) in nM | 213.796 |
| 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 | |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 0.99691224 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.35 |
| Ilogp | 4.13 |
| Xlogp3 | 4.73 |
| Wlogp | 3.79 |
| Mlogp | 3.43 |
| Silicos-it log p | 4.79 |
| Consensus log p | 4.17 |
| Esol log s | -5.37 |
| Esol solubility (mg/ml) | 1.77E-03 |
| Esol solubility (mol/l) | 4.30E-06 |
| Esol class | Moderately |
| Ali log s | -5.38 |
| Ali solubility (mg/ml) | 1.73E-03 |
| Ali solubility (mol/l) | 4.20E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.96 |
| Silicos-it solubility (mg/ml) | 4.52E-05 |
| Silicos-it solubility (mol/l) | 1.09E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.46 |
| 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 | 2.99 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.727 |
| Logd | 3.507 |
| Logp | 4.723 |
| F (20%) | 0.007 |
| F (30%) | 0.011 |
| Mdck | 2.84E-05 |
| Ppb | 0.9508 |
| Vdss | 1.433 |
| Fu | 0.0399 |
| Cyp1a2-inh | 0.629 |
| Cyp1a2-sub | 0.941 |
| Cyp2c19-inh | 0.722 |
| Cyp2c19-sub | 0.815 |
| Cl | 5.006 |
| T12 | 0.076 |
| H-ht | 0.45 |
| Dili | 0.669 |
| Roa | 0.575 |
| Fdamdd | 0.86 |
| Skinsen | 0.105 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.742 |
| Bcf | 1.737 |
| Igc50 | 4.329 |
| Lc50 | 5.739 |
| Lc50dm | 5.562 |
| Nr-ar | 0.051 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.742 |
| Nr-aromatase | 0.804 |
| Nr-er | 0.479 |
| Nr-er-lbd | 0.378 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.578 |
| Sr-atad5 | 0.046 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.077 |
| Sr-p53 | 0.59 |
| Vol | 414.622 |
| Dense | 0.994 |
| Flex | 23 |
| Nstereo | 0.261 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 3 |
| Synth | 0.63 |
| Fsp3 | 2.256 |
| Mce-18 | 0.348 |
| Natural product-likeness | 49.677 |
| Alarm nmr | -1.16 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |