| General Information | |
|---|---|
| ZINC ID | ZINC000043131869 |
| Molecular Weight (Da) | 356 |
| SMILES | Cc1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(C)n1C1CCCCC1 |
| Molecular Formula | C22N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.524 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 3.922 |
| Activity (Ki) in nM | 19.953 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 0.83807778 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.82 |
| Ilogp | 3.37 |
| Xlogp3 | 4.81 |
| Wlogp | 4.7 |
| Mlogp | 3.47 |
| Silicos-it log p | 3.86 |
| Consensus log p | 4.04 |
| Esol log s | -4.95 |
| Esol solubility (mg/ml) | 3.96E-03 |
| Esol solubility (mol/l) | 1.11E-05 |
| Esol class | Moderately |
| Ali log s | -5.53 |
| Ali solubility (mg/ml) | 1.05E-03 |
| Ali solubility (mol/l) | 2.97E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -4.64 |
| Silicos-it solubility (mg/ml) | 8.07E-03 |
| Silicos-it solubility (mol/l) | 2.27E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.05 |
| 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 | 5.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.228 |
| Logd | 4.376 |
| Logp | 4.72 |
| F (20%) | 0.014 |
| F (30%) | 0.436 |
| Mdck | 1.94E-05 |
| Ppb | 0.7797 |
| Vdss | 1.167 |
| Fu | 0.0544 |
| Cyp1a2-inh | 0.064 |
| Cyp1a2-sub | 0.534 |
| Cyp2c19-inh | 0.859 |
| Cyp2c19-sub | 0.117 |
| Cl | 4.456 |
| T12 | 0.037 |
| H-ht | 0.715 |
| Dili | 0.061 |
| Roa | 0.303 |
| Fdamdd | 0.383 |
| Skinsen | 0.487 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.799 |
| Bcf | 2.016 |
| Igc50 | 4.175 |
| Lc50 | 5.084 |
| Lc50dm | 6.202 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.387 |
| Nr-aromatase | 0.044 |
| Nr-er | 0.177 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.608 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.715 |
| Sr-mmp | 0.436 |
| Sr-p53 | 0.483 |
| Vol | 380.157 |
| Dense | 0.935 |
| Flex | 24 |
| Nstereo | 0.167 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.854 |
| Fsp3 | 3.782 |
| Mce-18 | 0.818 |
| Natural product-likeness | 75.6 |
| Alarm nmr | -0.931 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |