| General Information | |
|---|---|
| ZINC ID | ZINC000068105809 |
| Molecular Weight (Da) | 405 |
| SMILES | COCCOc1ncc(C(=O)N[C@@H]2CCCC[C@H]2O)cc1-c1ccc(Cl)cc1 |
| Molecular Formula | C21Cl1N2O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.515 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 3.356 |
| Activity (Ki) in nM | 5.1286 |
| Polar Surface Area (PSA) | 80.68 |
| 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 | 0.847 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.53 |
| Xlogp3 | 3.19 |
| Wlogp | 3.46 |
| Mlogp | 2.07 |
| Silicos-it log p | 3.83 |
| Consensus log p | 3.22 |
| Esol log s | -4.15 |
| Esol solubility (mg/ml) | 0.0287 |
| Esol solubility (mol/l) | 0.0000709 |
| Esol class | Moderately |
| Ali log s | -4.56 |
| Ali solubility (mg/ml) | 0.0113 |
| Ali solubility (mol/l) | 0.0000278 |
| Ali class | Moderately |
| Silicos-it logsw | -6.38 |
| Silicos-it solubility (mg/ml) | 0.000167 |
| Silicos-it solubility (mol/l) | 0.00000041 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.5 |
| 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 | 3.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.325 |
| Logd | 3.247 |
| Logp | 4.066 |
| F (20%) | 0.002 |
| F (30%) | 0.011 |
| Mdck | - |
| Ppb | 93.73% |
| Vdss | 1.185 |
| Fu | 2.81% |
| Cyp1a2-inh | 0.816 |
| Cyp1a2-sub | 0.396 |
| Cyp2c19-inh | 0.636 |
| Cyp2c19-sub | 0.113 |
| Cl | 3.579 |
| T12 | 0.101 |
| H-ht | 0.383 |
| Dili | 0.86 |
| Roa | 0.55 |
| Fdamdd | 0.152 |
| Skinsen | 0.169 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.095 |
| Bcf | 1.067 |
| Igc50 | 4.253 |
| Lc50 | 5.196 |
| Lc50dm | 5.543 |
| Nr-ar | 0.395 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.441 |
| Nr-aromatase | 0.85 |
| Nr-er | 0.257 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.326 |
| Sr-are | 0.379 |
| Sr-atad5 | 0.032 |
| Sr-hse | 0.41 |
| Sr-mmp | 0.598 |
| Sr-p53 | 0.776 |
| Vol | 400.013 |
| Dense | 1.01 |
| Flex | 0.421 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.691 |
| Synth | 3 |
| Fsp3 | 0.429 |
| Mce-18 | 57.8 |
| Natural product-likeness | -0.966 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |