| General Information | |
|---|---|
| ZINC ID | ZINC000013742567 |
| Molecular Weight (Da) | 413 |
| SMILES | Cc1c(C(=O)c2cccc3ccccc23)c2ccccc2n1CCN1CCO[C@H](C)C1 |
| Molecular Formula | C27N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.359 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 4.901 |
| Activity (Ki) in nM | 58.8844 |
| Polar Surface Area (PSA) | 34.47 |
| 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 | 1.014 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.04 |
| Xlogp3 | 5.02 |
| Wlogp | 4.67 |
| Mlogp | 3.07 |
| Silicos-it log p | 5.24 |
| Consensus log p | 4.41 |
| Esol log s | -5.68 |
| Esol solubility (mg/ml) | 0.000854 |
| Esol solubility (mol/l) | 0.00000207 |
| Esol class | Moderately |
| Ali log s | -5.48 |
| Ali solubility (mg/ml) | 0.00135 |
| Ali solubility (mol/l) | 0.00000328 |
| Ali class | Moderately |
| Silicos-it logsw | -8.05 |
| Silicos-it solubility (mg/ml) | 0.00000369 |
| Silicos-it solubility (mol/l) | 8.93E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.25 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.62 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.466 |
| Logd | 4.161 |
| Logp | 5.075 |
| F (20%) | 0.603 |
| F (30%) | 0.955 |
| Mdck | - |
| Ppb | 97.94% |
| Vdss | 2.546 |
| Fu | 0.84% |
| Cyp1a2-inh | 0.666 |
| Cyp1a2-sub | 0.939 |
| Cyp2c19-inh | 0.815 |
| Cyp2c19-sub | 0.171 |
| Cl | 5.931 |
| T12 | 0.007 |
| H-ht | 0.935 |
| Dili | 0.952 |
| Roa | 0.5 |
| Fdamdd | 0.544 |
| Skinsen | 0.458 |
| Ec | 0.003 |
| Ei | 0.058 |
| Respiratory | 0.37 |
| Bcf | 1.958 |
| Igc50 | 5.011 |
| Lc50 | 6.134 |
| Lc50dm | 6.574 |
| Nr-ar | 0.064 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.724 |
| Nr-aromatase | 0.527 |
| Nr-er | 0.24 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.625 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.403 |
| Sr-p53 | 0.513 |
| Vol | 445.975 |
| Dense | 0.924 |
| Flex | 0.179 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.43 |
| Synth | 2.769 |
| Fsp3 | 0.296 |
| Mce-18 | 83.943 |
| Natural product-likeness | -1.023 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |