| General Information | |
|---|---|
| ZINC ID | ZINC000095561527 |
| Molecular Weight (Da) | 352 |
| SMILES | COCCNC(=O)c1c(NC(=O)C2CCCC2)sc2c1CCOC2 |
| Molecular Formula | C17N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.167 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 24 |
| LogP | 1.631 |
| Activity (Ki) in nM | 316.228 |
| Polar Surface Area (PSA) | 104.9 |
| 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 | 0.97646981 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.65 |
| Ilogp | 2.68 |
| Xlogp3 | 2.05 |
| Wlogp | 1.98 |
| Mlogp | 0.87 |
| Silicos-it log p | 3.78 |
| Consensus log p | 2.27 |
| Esol log s | -2.94 |
| Esol solubility (mg/ml) | 4.02E-01 |
| Esol solubility (mol/l) | 1.14E-03 |
| Esol class | Soluble |
| Ali log s | -3.88 |
| Ali solubility (mg/ml) | 4.63E-02 |
| Ali solubility (mol/l) | 1.31E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.29 |
| Silicos-it solubility (mg/ml) | 1.80E-02 |
| Silicos-it solubility (mol/l) | 5.11E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.99 |
| 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 | 3.56 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.151 |
| Logd | 2.802 |
| Logp | 1.857 |
| F (20%) | 0.054 |
| F (30%) | 0.108 |
| Mdck | 4.32E-05 |
| Ppb | 0.9473 |
| Vdss | 0.953 |
| Fu | 0.0501 |
| Cyp1a2-inh | 0.458 |
| Cyp1a2-sub | 0.585 |
| Cyp2c19-inh | 0.718 |
| Cyp2c19-sub | 0.767 |
| Cl | 4.219 |
| T12 | 0.128 |
| H-ht | 0.394 |
| Dili | 0.807 |
| Roa | 0.832 |
| Fdamdd | 0.056 |
| Skinsen | 0.436 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.21 |
| Bcf | 0.584 |
| Igc50 | 2.741 |
| Lc50 | 2.637 |
| Lc50dm | 3.935 |
| Nr-ar | 0.026 |
| Nr-ar-lbd | 0.061 |
| Nr-ahr | 0.848 |
| Nr-aromatase | 0.65 |
| Nr-er | 0.42 |
| Nr-er-lbd | 0.502 |
| Nr-ppar-gamma | 0.955 |
| Sr-are | 0.424 |
| Sr-atad5 | 0.025 |
| Sr-hse | 0.021 |
| Sr-mmp | 0.368 |
| Sr-p53 | 0.243 |
| Vol | 342.036 |
| Dense | 1.03 |
| Flex | 17 |
| Nstereo | 0.471 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.771 |
| Fsp3 | 2.438 |
| Mce-18 | 0.647 |
| Natural product-likeness | 41.143 |
| Alarm nmr | -1.891 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Accepted |