| General Information | |
|---|---|
| ZINC ID | ZINC000028826453 |
| Molecular Weight (Da) | 379 |
| SMILES | O[C@@H]1/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)N2CCC1CC2 |
| Molecular Formula | C23Cl1N2O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.044 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 4.382 |
| Activity (Ki) in nM | 85.1138 |
| Polar Surface Area (PSA) | 28.4 |
| 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 | 1.079 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.61 |
| Xlogp3 | 4.45 |
| Wlogp | 4.28 |
| Mlogp | 3.76 |
| Silicos-it log p | 4.2 |
| Consensus log p | 4.06 |
| Esol log s | -5.21 |
| Esol solubility (mg/ml) | 0.00236 |
| Esol solubility (mol/l) | 0.00000623 |
| Esol class | Moderately |
| Ali log s | -4.77 |
| Ali solubility (mg/ml) | 0.0065 |
| Ali solubility (mol/l) | 0.0000172 |
| Ali class | Moderately |
| Silicos-it logsw | -6.2 |
| Silicos-it solubility (mg/ml) | 0.000237 |
| Silicos-it solubility (mol/l) | 0.00000062 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.45 |
| 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 | 4.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.076 |
| Logd | 4.237 |
| Logp | 4.955 |
| F (20%) | 0.811 |
| F (30%) | 0.123 |
| Mdck | - |
| Ppb | 97.95% |
| Vdss | 1.445 |
| Fu | 1.36% |
| Cyp1a2-inh | 0.591 |
| Cyp1a2-sub | 0.717 |
| Cyp2c19-inh | 0.89 |
| Cyp2c19-sub | 0.091 |
| Cl | 9.996 |
| T12 | 0.03 |
| H-ht | 0.857 |
| Dili | 0.516 |
| Roa | 0.958 |
| Fdamdd | 0.792 |
| Skinsen | 0.214 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.697 |
| Bcf | 2.159 |
| Igc50 | 4.258 |
| Lc50 | 5.168 |
| Lc50dm | 5.566 |
| Nr-ar | 0.141 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.612 |
| Nr-aromatase | 0.908 |
| Nr-er | 0.238 |
| Nr-er-lbd | 0.027 |
| Nr-ppar-gamma | 0.055 |
| Sr-are | 0.715 |
| Sr-atad5 | 0.022 |
| Sr-hse | 0.757 |
| Sr-mmp | 0.573 |
| Sr-p53 | 0.593 |
| Vol | 388.485 |
| Dense | 0.973 |
| Flex | 0.115 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.711 |
| Synth | 3.546 |
| Fsp3 | 0.304 |
| Mce-18 | 85 |
| Natural product-likeness | -0.794 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |