| General Information | |
|---|---|
| ZINC ID | ZINC000026378848 |
| Molecular Weight (Da) | 433 |
| SMILES | COc1ccc2c(c1)c(CN1CCOCC1)c(C)n2C(=O)c1cccc(Cl)c1Cl |
| Molecular Formula | C22Cl2N2O3 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.354 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 4.907 |
| Activity (Ki) in nM | 21.878 |
| 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 | 0.90362733 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.89 |
| Xlogp3 | 4.9 |
| Wlogp | 4.25 |
| Mlogp | 3.69 |
| Silicos-it log p | 5.04 |
| Consensus log p | 4.36 |
| Esol log s | -5.67 |
| Esol solubility (mg/ml) | 0.000934 |
| Esol solubility (mol/l) | 0.00000216 |
| Esol class | Moderately |
| Ali log s | -5.55 |
| Ali solubility (mg/ml) | 0.00121 |
| Ali solubility (mol/l) | 0.00000279 |
| Ali class | Moderately |
| Silicos-it logsw | -7.15 |
| Silicos-it solubility (mg/ml) | 0.0000305 |
| Silicos-it solubility (mol/l) | 7.03E-08 |
| 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 | 2.88 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.731 |
| Logd | 3.61 |
| Logp | 4.757 |
| F (20%) | 0.025 |
| F (30%) | 0.007 |
| Mdck | 2.21E-05 |
| Ppb | 0.9699 |
| Vdss | 1.217 |
| Fu | 0.0231 |
| Cyp1a2-inh | 0.759 |
| Cyp1a2-sub | 0.942 |
| Cyp2c19-inh | 0.939 |
| Cyp2c19-sub | 0.588 |
| Cl | 6.265 |
| T12 | 0.087 |
| H-ht | 0.54 |
| Dili | 0.911 |
| Roa | 0.609 |
| Fdamdd | 0.881 |
| Skinsen | 0.087 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.802 |
| Bcf | 2.402 |
| Igc50 | 4.839 |
| Lc50 | 6.516 |
| Lc50dm | 6.186 |
| Nr-ar | 0.115 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.632 |
| Nr-aromatase | 0.876 |
| Nr-er | 0.393 |
| Nr-er-lbd | 0.429 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.685 |
| Sr-atad5 | 0.076 |
| Sr-hse | 0.024 |
| Sr-mmp | 0.209 |
| Sr-p53 | 0.573 |
| Vol | 412.537 |
| Dense | 1.047 |
| Flex | 0.217 |
| 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 | 0.594 |
| Synth | 2.389 |
| Fsp3 | 0.318 |
| Mce-18 | 52.345 |
| Natural product-likeness | -1.302 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |