| General Information | |
|---|---|
| ZINC ID | ZINC000013742556 |
| Molecular Weight (Da) | 399 |
| SMILES | Cc1c(C(=O)c2cccc3ccccc23)c2ccccc2n1CCN1CCOCC1 |
| Molecular Formula | C26N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.941 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 4.524 |
| Activity (Ki) in nM | 14.125 |
| 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 | 1.08 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.71 |
| Xlogp3 | 4.59 |
| Wlogp | 4.29 |
| Mlogp | 2.87 |
| Silicos-it log p | 5.13 |
| Consensus log p | 4.12 |
| Esol log s | -5.34 |
| Esol solubility (mg/ml) | 0.00182 |
| Esol solubility (mol/l) | 0.00000456 |
| Esol class | Moderately |
| Ali log s | -5.04 |
| Ali solubility (mg/ml) | 0.00365 |
| Ali solubility (mol/l) | 0.00000916 |
| Ali class | Moderately |
| Silicos-it logsw | -7.91 |
| Silicos-it solubility (mg/ml) | 0.00000496 |
| Silicos-it solubility (mol/l) | 1.24E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.47 |
| 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 | 3.05 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.081 |
| Logd | 3.982 |
| Logp | 4.668 |
| F (20%) | 0.643 |
| F (30%) | 0.979 |
| Mdck | 2.34E-05 |
| Ppb | 0.9773 |
| Vdss | 2.537 |
| Fu | 0.0098 |
| Cyp1a2-inh | 0.733 |
| Cyp1a2-sub | 0.896 |
| Cyp2c19-inh | 0.74 |
| Cyp2c19-sub | 0.122 |
| Cl | 8.33 |
| T12 | 0.008 |
| H-ht | 0.805 |
| Dili | 0.92 |
| Roa | 0.616 |
| Fdamdd | 0.105 |
| Skinsen | 0.172 |
| Ec | 0.003 |
| Ei | 0.029 |
| Respiratory | 0.323 |
| Bcf | 2.021 |
| Igc50 | 4.68 |
| Lc50 | 5.879 |
| Lc50dm | 6.219 |
| Nr-ar | 0.03 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.805 |
| Nr-aromatase | 0.503 |
| Nr-er | 0.329 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.646 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.326 |
| Sr-p53 | 0.407 |
| Vol | 428.679 |
| Dense | 0.929 |
| Flex | 0.179 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.458 |
| Synth | 2.207 |
| Fsp3 | 0.269 |
| Mce-18 | 56.061 |
| Natural product-likeness | -1.039 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |