| General Information | |
|---|---|
| ZINC ID | ZINC000071318016 |
| Molecular Weight (Da) | 358 |
| SMILES | CN1CCOC[C@H]1C(=O)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21 |
| Molecular Formula | C21N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.892 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 26 |
| LogP | 1.716 |
| Activity (Ki) in nM | 15.849 |
| Polar Surface Area (PSA) | 53.01 |
| 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 | 0.65695035 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.28 |
| Xlogp3 | 1.96 |
| Wlogp | 1.13 |
| Mlogp | 1.7 |
| Silicos-it log p | 2.03 |
| Consensus log p | 2.02 |
| Esol log s | -3.27 |
| Esol solubility (mg/ml) | 1.92E-01 |
| Esol solubility (mol/l) | 5.37E-04 |
| Esol class | Soluble |
| Ali log s | -2.7 |
| Ali solubility (mg/ml) | 7.18E-01 |
| Ali solubility (mol/l) | 2.00E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -3.43 |
| Silicos-it solubility (mg/ml) | 1.33E-01 |
| Silicos-it solubility (mol/l) | 3.72E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.1 |
| 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 | 1 |
| Synthetic accessibility | 3.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.871 |
| Logd | 2.342 |
| Logp | 2.55 |
| F (20%) | 0.577 |
| F (30%) | 0.621 |
| Mdck | 2.44E-05 |
| Ppb | 0.4539 |
| Vdss | 1.76 |
| Fu | 0.5265 |
| Cyp1a2-inh | 0.021 |
| Cyp1a2-sub | 0.119 |
| Cyp2c19-inh | 0.222 |
| Cyp2c19-sub | 0.946 |
| Cl | 6.244 |
| T12 | 0.298 |
| H-ht | 0.644 |
| Dili | 0.042 |
| Roa | 0.571 |
| Fdamdd | 0.34 |
| Skinsen | 0.569 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.86 |
| Bcf | 0.399 |
| Igc50 | 2.375 |
| Lc50 | 3.212 |
| Lc50dm | 4.527 |
| Nr-ar | 0.126 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.086 |
| Nr-aromatase | 0.226 |
| Nr-er | 0.291 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.375 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.166 |
| Sr-p53 | 0.03 |
| Vol | 375.365 |
| Dense | 0.954 |
| Flex | 24 |
| Nstereo | 0.125 |
| Nongenotoxic carcinogenicity | 4 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.879 |
| Fsp3 | 3.69 |
| Mce-18 | 0.667 |
| Natural product-likeness | 82.343 |
| Alarm nmr | 0.242 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |