| General Information | |
|---|---|
| ZINC ID | ZINC000040828051 |
| Molecular Weight (Da) | 378 |
| SMILES | Cc1ccc(Cl)c(-c2ccc(CN3CCO[C@@H](c4ccccc4)C3)cc2)c1 |
| Molecular Formula | C24Cl1N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.94 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 5.872 |
| Activity (Ki) in nM | 3.02 |
| Polar Surface Area (PSA) | 12.47 |
| 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 | 1.0889498 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 4.2 |
| Xlogp3 | 5.53 |
| Wlogp | 5.03 |
| Mlogp | 4.58 |
| Silicos-it log p | 6.1 |
| Consensus log p | 5.09 |
| Esol log s | -5.9 |
| Esol solubility (mg/ml) | 4.80E-04 |
| Esol solubility (mol/l) | 1.27E-06 |
| Esol class | Moderately |
| Ali log s | -5.55 |
| Ali solubility (mg/ml) | 1.06E-03 |
| Ali solubility (mol/l) | 2.81E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.73 |
| Silicos-it solubility (mg/ml) | 6.97E-07 |
| Silicos-it solubility (mol/l) | 1.85E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.68 |
| Lipinski number of violations | 1 |
| 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 | 3.23 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.43 |
| Logd | 4.312 |
| Logp | 5.677 |
| F (20%) | 0.961 |
| F (30%) | 0.811 |
| Mdck | 1.30E-05 |
| Ppb | 0.9855 |
| Vdss | 1.625 |
| Fu | 0.0132 |
| Cyp1a2-inh | 0.462 |
| Cyp1a2-sub | 0.94 |
| Cyp2c19-inh | 0.72 |
| Cyp2c19-sub | 0.094 |
| Cl | 10.425 |
| T12 | 0.016 |
| H-ht | 0.444 |
| Dili | 0.901 |
| Roa | 0.515 |
| Fdamdd | 0.779 |
| Skinsen | 0.486 |
| Ec | 0.004 |
| Ei | 0.022 |
| Respiratory | 0.925 |
| Bcf | 3.359 |
| Igc50 | 5.115 |
| Lc50 | 6.548 |
| Lc50dm | 6.7 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.09 |
| Nr-ahr | 0.094 |
| Nr-aromatase | 0.484 |
| Nr-er | 0.722 |
| Nr-er-lbd | 0.028 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.558 |
| Sr-atad5 | 0.054 |
| Sr-hse | 0.017 |
| Sr-mmp | 0.435 |
| Sr-p53 | 0.32 |
| Vol | 400.704 |
| Dense | 0.941 |
| Flex | 24 |
| Nstereo | 0.167 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.562 |
| Fsp3 | 2.412 |
| Mce-18 | 0.25 |
| Natural product-likeness | 65.333 |
| Alarm nmr | -1.134 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |