| General Information | |
|---|---|
| ZINC ID | ZINC000013742590 |
| Molecular Weight (Da) | 384 |
| SMILES | O=C(c1ccc2ccccc2c1)c1cn(CCN2CCOCC2)c2ccccc12 |
| Molecular Formula | C25N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.042 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 4.241 |
| 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 | 1.049 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.78 |
| Xlogp3 | 4.19 |
| Wlogp | 3.98 |
| Mlogp | 2.66 |
| Silicos-it log p | 4.61 |
| Consensus log p | 3.84 |
| Esol log s | -5.02 |
| Esol solubility (mg/ml) | 0.00369 |
| Esol solubility (mol/l) | 0.00000959 |
| Esol class | Moderately |
| Ali log s | -4.62 |
| Ali solubility (mg/ml) | 0.00916 |
| Ali solubility (mol/l) | 0.0000238 |
| Ali class | Moderately |
| Silicos-it logsw | -7.53 |
| Silicos-it solubility (mg/ml) | 0.0000114 |
| Silicos-it solubility (mol/l) | 2.96E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.67 |
| 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 | 2.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.194 |
| Logd | 3.969 |
| Logp | 4.517 |
| F (20%) | 0.615 |
| F (30%) | 0.942 |
| Mdck | - |
| Ppb | 97.51% |
| Vdss | 2.749 |
| Fu | 1.48% |
| Cyp1a2-inh | 0.522 |
| Cyp1a2-sub | 0.645 |
| Cyp2c19-inh | 0.605 |
| Cyp2c19-sub | 0.069 |
| Cl | 7.585 |
| T12 | 0.025 |
| H-ht | 0.608 |
| Dili | 0.933 |
| Roa | 0.658 |
| Fdamdd | 0.178 |
| Skinsen | 0.279 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.286 |
| Bcf | 1.624 |
| Igc50 | 4.517 |
| Lc50 | 5.421 |
| Lc50dm | 5.126 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.751 |
| Nr-aromatase | 0.801 |
| Nr-er | 0.415 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.002 |
| Sr-are | 0.847 |
| Sr-atad5 | 0.06 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.211 |
| Sr-p53 | 0.478 |
| Vol | 411.383 |
| Dense | 0.934 |
| 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 | - |
| Toxicophores | 3 |
| Qed | 0.48 |
| Synth | 2.148 |
| Fsp3 | 0.24 |
| Mce-18 | 54.194 |
| Natural product-likeness | -1.217 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |