| General Information | |
|---|---|
| ZINC ID | ZINC000045284910 |
| Molecular Weight (Da) | 353 |
| SMILES | CN1CCCC[C@@H]1Cn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21 |
| Molecular Formula | C23N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.602 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 4.6 |
| Activity (Ki) in nM | 5.4954 |
| 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 | 0.87 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 4.04 |
| Xlogp3 | 4.69 |
| Wlogp | 4.61 |
| Mlogp | 3.51 |
| Silicos-it log p | 4.53 |
| Consensus log p | 4.28 |
| Esol log s | -4.97 |
| Esol solubility (mg/ml) | 0.00376 |
| Esol solubility (mol/l) | 0.0000107 |
| Esol class | Moderately |
| Ali log s | -4.95 |
| Ali solubility (mg/ml) | 0.00397 |
| Ali solubility (mol/l) | 0.0000113 |
| Ali class | Moderately |
| Silicos-it logsw | -5.78 |
| Silicos-it solubility (mg/ml) | 0.000589 |
| Silicos-it solubility (mol/l) | 0.00000167 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.12 |
| 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 | 3.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.864 |
| Logd | 4.226 |
| Logp | 5.125 |
| F (20%) | 0.332 |
| F (30%) | 0.92 |
| Mdck | - |
| Ppb | 87.41% |
| Vdss | 3.509 |
| Fu | 11.32% |
| Cyp1a2-inh | 0.086 |
| Cyp1a2-sub | 0.908 |
| Cyp2c19-inh | 0.399 |
| Cyp2c19-sub | 0.964 |
| Cl | 4.474 |
| T12 | 0.027 |
| H-ht | 0.75 |
| Dili | 0.653 |
| Roa | 0.712 |
| Fdamdd | 0.891 |
| Skinsen | 0.182 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.864 |
| Bcf | 1.629 |
| Igc50 | 4.909 |
| Lc50 | 6.344 |
| Lc50dm | 6.398 |
| Nr-ar | 0.027 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.021 |
| Nr-aromatase | 0.032 |
| Nr-er | 0.278 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.181 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.391 |
| Sr-p53 | 0.026 |
| Vol | 389.74 |
| Dense | 0.904 |
| Flex | 0.2 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.724 |
| Synth | 3.082 |
| Fsp3 | 0.609 |
| Mce-18 | 89.243 |
| Natural product-likeness | -0.307 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |