| General Information | |
|---|---|
| ZINC ID | ZINC000095586576 |
| Molecular Weight (Da) | 325 |
| SMILES | CO[C@H]1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21 |
| Molecular Formula | C21N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 93.915 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 24 |
| LogP | 3.425 |
| Activity (Ki) in nM | 22.909 |
| Polar Surface Area (PSA) | 29.54 |
| 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 | 0.80972015 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.31 |
| Xlogp3 | 3.68 |
| Wlogp | 3.62 |
| Mlogp | 3.65 |
| Silicos-it log p | 3.51 |
| Consensus log p | 3.55 |
| Esol log s | -4.16 |
| Esol solubility (mg/ml) | 2.24E-02 |
| Esol solubility (mol/l) | 6.87E-05 |
| Esol class | Moderately |
| Ali log s | -3.99 |
| Ali solubility (mg/ml) | 3.33E-02 |
| Ali solubility (mol/l) | 1.02E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.45 |
| Silicos-it solubility (mg/ml) | 1.15E-02 |
| Silicos-it solubility (mol/l) | 3.54E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.67 |
| 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 | 4.94 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.955 |
| Logd | 3.794 |
| Logp | 4.404 |
| F (20%) | 0.007 |
| F (30%) | 0.024 |
| Mdck | 2.67E-05 |
| Ppb | 0.7343 |
| Vdss | 1.326 |
| Fu | 0.1185 |
| Cyp1a2-inh | 0.053 |
| Cyp1a2-sub | 0.82 |
| Cyp2c19-inh | 0.661 |
| Cyp2c19-sub | 0.92 |
| Cl | 3.271 |
| T12 | 0.024 |
| H-ht | 0.499 |
| Dili | 0.118 |
| Roa | 0.762 |
| Fdamdd | 0.615 |
| Skinsen | 0.167 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.392 |
| Bcf | 3.28 |
| Igc50 | 4.031 |
| Lc50 | 5.07 |
| Lc50dm | 5.99 |
| Nr-ar | 0.033 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.573 |
| Nr-aromatase | 0.875 |
| Nr-er | 0.335 |
| Nr-er-lbd | 0.054 |
| Nr-ppar-gamma | 0.046 |
| Sr-are | 0.604 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.28 |
| Sr-mmp | 0.807 |
| Sr-p53 | 0.802 |
| Vol | 347.021 |
| Dense | 0.937 |
| Flex | 24 |
| Nstereo | 0.125 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.81 |
| Fsp3 | 4.177 |
| Mce-18 | 0.667 |
| Natural product-likeness | 97.314 |
| Alarm nmr | -0.214 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |