| General Information | |
|---|---|
| ZINC ID | ZINC000002244161 |
| Molecular Weight (Da) | 427 |
| SMILES | COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1 |
| Molecular Formula | C23Cl1N2O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.93 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 3.617 |
| Activity (Ki) in nM | 436.516 |
| Polar Surface Area (PSA) | 60.77 |
| 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 | 0.84390783 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.75 |
| Xlogp3 | 3.83 |
| Wlogp | 3.32 |
| Mlogp | 2.94 |
| Silicos-it log p | 4.34 |
| Consensus log p | 3.64 |
| Esol log s | -4.87 |
| Esol solubility (mg/ml) | 5.71E-03 |
| Esol solubility (mol/l) | 1.34E-05 |
| Esol class | Moderately |
| Ali log s | -4.8 |
| Ali solubility (mg/ml) | 6.74E-03 |
| Ali solubility (mol/l) | 1.58E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.49 |
| Silicos-it solubility (mg/ml) | 1.38E-04 |
| Silicos-it solubility (mol/l) | 3.22E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.18 |
| 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 | 3.02 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.801 |
| Logd | 3.081 |
| Logp | 4.026 |
| F (20%) | 0.011 |
| F (30%) | 0.558 |
| Mdck | 3.12E-05 |
| Ppb | 0.9576 |
| Vdss | 0.848 |
| Fu | 0.0427 |
| Cyp1a2-inh | 0.374 |
| Cyp1a2-sub | 0.871 |
| Cyp2c19-inh | 0.855 |
| Cyp2c19-sub | 0.68 |
| Cl | 4.879 |
| T12 | 0.482 |
| H-ht | 0.743 |
| Dili | 0.882 |
| Roa | 0.864 |
| Fdamdd | 0.741 |
| Skinsen | 0.113 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.02 |
| Bcf | 1.617 |
| Igc50 | 3.689 |
| Lc50 | 4.767 |
| Lc50dm | 4.764 |
| Nr-ar | 0.062 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.744 |
| Nr-aromatase | 0.74 |
| Nr-er | 0.507 |
| Nr-er-lbd | 0.343 |
| Nr-ppar-gamma | 0.302 |
| Sr-are | 0.798 |
| Sr-atad5 | 0.139 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.174 |
| Sr-p53 | 0.613 |
| Vol | 420.776 |
| Dense | 1.013 |
| Flex | 24 |
| Nstereo | 0.25 |
| 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 | 0.638 |
| Fsp3 | 2.262 |
| Mce-18 | 0.304 |
| Natural product-likeness | 52.133 |
| Alarm nmr | -1.241 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |