| General Information | |
|---|---|
| ZINC ID | ZINC000045289321 |
| Molecular Weight (Da) | 289 |
| SMILES | Cc1c(Cl)cccc1-c1ccc(N2CCOCC2)nc1 |
| Molecular Formula | C16Cl1N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 82.7 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 20 |
| LogP | 3.74 |
| Activity (Ki) in nM | 501.187 |
| Polar Surface Area (PSA) | 25.36 |
| 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 | 1.07810986 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.31 |
| Ilogp | 2.93 |
| Xlogp3 | 3.55 |
| Wlogp | 3.17 |
| Mlogp | 2.83 |
| Silicos-it log p | 4.04 |
| Consensus log p | 3.3 |
| Esol log s | -4.18 |
| Esol solubility (mg/ml) | 1.91E-02 |
| Esol solubility (mol/l) | 6.62E-05 |
| Esol class | Moderately |
| Ali log s | -3.77 |
| Ali solubility (mg/ml) | 4.93E-02 |
| Ali solubility (mol/l) | 1.71E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.72 |
| Silicos-it solubility (mg/ml) | 5.44E-04 |
| Silicos-it solubility (mol/l) | 1.88E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.54 |
| 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 | 1 |
| Synthetic accessibility | 2.55 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.335 |
| Logd | 3.627 |
| Logp | 4.545 |
| F (20%) | 0.01 |
| F (30%) | 0.013 |
| Mdck | 2.58E-05 |
| Ppb | 0.9579 |
| Vdss | 1.678 |
| Fu | 0.0323 |
| Cyp1a2-inh | 0.966 |
| Cyp1a2-sub | 0.527 |
| Cyp2c19-inh | 0.839 |
| Cyp2c19-sub | 0.08 |
| Cl | 7.986 |
| T12 | 0.106 |
| H-ht | 0.371 |
| Dili | 0.84 |
| Roa | 0.617 |
| Fdamdd | 0.095 |
| Skinsen | 0.557 |
| Ec | 0.004 |
| Ei | 0.263 |
| Respiratory | 0.158 |
| Bcf | 2.458 |
| Igc50 | 4.002 |
| Lc50 | 4.848 |
| Lc50dm | 5.662 |
| Nr-ar | 0.131 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.679 |
| Nr-aromatase | 0.823 |
| Nr-er | 0.544 |
| Nr-er-lbd | 0.649 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.767 |
| Sr-atad5 | 0.51 |
| Sr-hse | 0.137 |
| Sr-mmp | 0.193 |
| Sr-p53 | 0.513 |
| Vol | 289.799 |
| Dense | 0.994 |
| Flex | 18 |
| Nstereo | 0.111 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.845 |
| Fsp3 | 2.014 |
| Mce-18 | 0.312 |
| Natural product-likeness | 35.714 |
| Alarm nmr | -1.98 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |