| General Information | |
|---|---|
| ZINC ID | ZINC000071317626 |
| Molecular Weight (Da) | 358 |
| SMILES | O=C([C@@H]1C[C@@H](O)CCN1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21 |
| Molecular Formula | C21N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.247 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 26 |
| LogP | 0.925 |
| Activity (Ki) in nM | 2187.762 |
| Polar Surface Area (PSA) | 72.8 |
| 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 | 0.67668074 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.09 |
| Xlogp3 | 1.74 |
| Wlogp | 0.91 |
| Mlogp | 1.7 |
| Silicos-it log p | 1.82 |
| Consensus log p | 1.85 |
| Esol log s | -3.13 |
| Esol solubility (mg/ml) | 2.65E-01 |
| Esol solubility (mol/l) | 7.39E-04 |
| Esol class | Soluble |
| Ali log s | -2.89 |
| Ali solubility (mg/ml) | 4.67E-01 |
| Ali solubility (mol/l) | 1.30E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -3.49 |
| Silicos-it solubility (mg/ml) | 1.16E-01 |
| Silicos-it solubility (mol/l) | 3.24E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.25 |
| 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 | 3.82 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.925 |
| Logd | 1.998 |
| Logp | 1.959 |
| F (20%) | 0.989 |
| F (30%) | 0.961 |
| Mdck | 9.13E-06 |
| Ppb | 0.2881 |
| Vdss | 1.285 |
| Fu | 0.6039 |
| Cyp1a2-inh | 0.017 |
| Cyp1a2-sub | 0.102 |
| Cyp2c19-inh | 0.053 |
| Cyp2c19-sub | 0.807 |
| Cl | 6.558 |
| T12 | 0.285 |
| H-ht | 0.856 |
| Dili | 0.034 |
| Roa | 0.206 |
| Fdamdd | 0.869 |
| Skinsen | 0.921 |
| Ec | 0.004 |
| Ei | 0.019 |
| Respiratory | 0.83 |
| Bcf | 0.46 |
| Igc50 | 2.425 |
| Lc50 | 2.711 |
| Lc50dm | 4.068 |
| Nr-ar | 0.241 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.084 |
| Nr-aromatase | 0.295 |
| Nr-er | 0.294 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.026 |
| Sr-are | 0.234 |
| Sr-atad5 | 0.019 |
| Sr-hse | 0.02 |
| Sr-mmp | 0.306 |
| Sr-p53 | 0.019 |
| Vol | 375.365 |
| Dense | 0.954 |
| Flex | 24 |
| Nstereo | 0.125 |
| Nongenotoxic carcinogenicity | 5 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.754 |
| Fsp3 | 3.842 |
| Mce-18 | 0.667 |
| Natural product-likeness | 83.6 |
| Alarm nmr | 0.765 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |