| General Information | |
|---|---|
| ZINC ID | ZINC000299822353 |
| Molecular Weight (Da) | 377 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CC[C@@H](O)CC2)no1 |
| Molecular Formula | C20N3O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.362 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 2.801 |
| Activity (Ki) in nM | 40.738 |
| Polar Surface Area (PSA) | 95.67 |
| 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 | 0.5806548 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.75 |
| Ilogp | 2.54 |
| Xlogp3 | 2.55 |
| Wlogp | 2.27 |
| Mlogp | 1.31 |
| Silicos-it log p | 2.05 |
| Consensus log p | 2.15 |
| Esol log s | -3.53 |
| Esol solubility (mg/ml) | 1.12E-01 |
| Esol solubility (mol/l) | 2.97E-04 |
| Esol class | Soluble |
| Ali log s | -4.21 |
| Ali solubility (mg/ml) | 2.35E-02 |
| Ali solubility (mol/l) | 6.22E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -3.46 |
| Silicos-it solubility (mg/ml) | 1.30E-01 |
| Silicos-it solubility (mol/l) | 3.44E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.79 |
| 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 | 4.46 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.375 |
| Logd | 2.075 |
| Logp | 2.165 |
| F (20%) | 0.003 |
| F (30%) | 0.021 |
| Mdck | 1.03E-05 |
| Ppb | 0.9026 |
| Vdss | 0.693 |
| Fu | 0.1097 |
| Cyp1a2-inh | 0.031 |
| Cyp1a2-sub | 0.689 |
| Cyp2c19-inh | 0.595 |
| Cyp2c19-sub | 0.408 |
| Cl | 3.394 |
| T12 | 0.721 |
| H-ht | 0.982 |
| Dili | 0.926 |
| Roa | 0.961 |
| Fdamdd | 0.651 |
| Skinsen | 0.183 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.914 |
| Bcf | 0.625 |
| Igc50 | 2.722 |
| Lc50 | 2.972 |
| Lc50dm | 4.422 |
| Nr-ar | 0.403 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.017 |
| Nr-aromatase | 0.383 |
| Nr-er | 0.227 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.09 |
| Sr-are | 0.524 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.428 |
| Sr-mmp | 0.305 |
| Sr-p53 | 0.056 |
| Vol | 386.412 |
| Dense | 0.976 |
| Flex | 20 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.826 |
| Fsp3 | 3.707 |
| Mce-18 | 0.75 |
| Natural product-likeness | 72.571 |
| Alarm nmr | -0.67 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |