| General Information | |
|---|---|
| ZINC ID | ZINC000001485260 |
| Molecular Weight (Da) | 383 |
| SMILES | CN1CCCC[C@@H]1Cn1cc(C(=O)c2cccc3ccccc23)c2ccccc21 |
| Molecular Formula | C26N2O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.779 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 5.499 |
| Activity (Ki) in nM | 0.7586 |
| Polar Surface Area (PSA) | 25.24 |
| 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 | 0.989 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.82 |
| Xlogp3 | 5.48 |
| Wlogp | 5.13 |
| Mlogp | 3.72 |
| Silicos-it log p | 4.97 |
| Consensus log p | 4.62 |
| Esol log s | -5.88 |
| Esol solubility (mg/ml) | 0.000499 |
| Esol solubility (mol/l) | 0.0000013 |
| Esol class | Moderately |
| Ali log s | -5.77 |
| Ali solubility (mg/ml) | 0.000653 |
| Ali solubility (mol/l) | 0.00000171 |
| Ali class | Moderately |
| Silicos-it logsw | -7.82 |
| Silicos-it solubility (mg/ml) | 0.00000578 |
| Silicos-it solubility (mol/l) | 1.51E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.74 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 3.27 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.49 |
| Logd | 4.344 |
| Logp | 5.493 |
| F (20%) | 0.229 |
| F (30%) | 0.03 |
| Mdck | - |
| Ppb | 97.09% |
| Vdss | 2.663 |
| Fu | 1.08% |
| Cyp1a2-inh | 0.631 |
| Cyp1a2-sub | 0.956 |
| Cyp2c19-inh | 0.656 |
| Cyp2c19-sub | 0.743 |
| Cl | 6.043 |
| T12 | 0.014 |
| H-ht | 0.93 |
| Dili | 0.921 |
| Roa | 0.316 |
| Fdamdd | 0.406 |
| Skinsen | 0.337 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.272 |
| Bcf | 1.696 |
| Igc50 | 5.184 |
| Lc50 | 5.931 |
| Lc50dm | 6.406 |
| Nr-ar | 0.037 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.652 |
| Nr-aromatase | 0.191 |
| Nr-er | 0.264 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.328 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.634 |
| Sr-p53 | 0.644 |
| Vol | 419.889 |
| Dense | 0.91 |
| Flex | 0.143 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.435 |
| Synth | 2.693 |
| Fsp3 | 0.269 |
| Mce-18 | 82.576 |
| Natural product-likeness | -0.617 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |