| General Information | |
|---|---|
| ZINC ID | ZINC000116693179 |
| Molecular Weight (Da) | 344 |
| SMILES | CC(C)CCS(=O)(=O)C(C)(C)C(=O)Nc1cc(C(C)(C)C)no1 |
| Molecular Formula | C16N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 88.008 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 23 |
| LogP | 3.435 |
| Activity (Ki) in nM | 0.04 |
| Polar Surface Area (PSA) | 97.65 |
| 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 | 0.72176742 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.75 |
| Ilogp | 2.62 |
| Xlogp3 | 3.82 |
| Wlogp | 4.04 |
| Mlogp | 1.9 |
| Silicos-it log p | 2.64 |
| Consensus log p | 3 |
| Esol log s | -4.02 |
| Esol solubility (mg/ml) | 3.33E-02 |
| Esol solubility (mol/l) | 9.66E-05 |
| Esol class | Moderately |
| Ali log s | -5.57 |
| Ali solubility (mg/ml) | 9.36E-04 |
| Ali solubility (mol/l) | 2.72E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -4.79 |
| Silicos-it solubility (mg/ml) | 5.52E-03 |
| Silicos-it solubility (mol/l) | 1.60E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.69 |
| 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 | 3.68 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.931 |
| Logd | 3.329 |
| Logp | 2.866 |
| F (20%) | 0.052 |
| F (30%) | 0.005 |
| Mdck | 2.01E-05 |
| Ppb | 0.8999 |
| Vdss | 1.282 |
| Fu | 0.1836 |
| Cyp1a2-inh | 0.164 |
| Cyp1a2-sub | 0.777 |
| Cyp2c19-inh | 0.722 |
| Cyp2c19-sub | 0.896 |
| Cl | 5.356 |
| T12 | 0.452 |
| H-ht | 0.794 |
| Dili | 0.935 |
| Roa | 0.057 |
| Fdamdd | 0.099 |
| Skinsen | 0.152 |
| Ec | 0.006 |
| Ei | 0.031 |
| Respiratory | 0.733 |
| Bcf | 1.767 |
| Igc50 | 3.444 |
| Lc50 | 4.994 |
| Lc50dm | 5.191 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.007 |
| Nr-aromatase | 0.005 |
| Nr-er | 0.108 |
| Nr-er-lbd | 0.09 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.168 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.017 |
| Sr-mmp | 0.085 |
| Sr-p53 | 0.003 |
| Vol | 344.49 |
| Dense | 0.999 |
| Flex | 9 |
| Nstereo | 0.778 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.888 |
| Fsp3 | 3.691 |
| Mce-18 | 0.75 |
| Natural product-likeness | 16 |
| Alarm nmr | -0.423 |
| Bms | 4 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |