| General Information | |
|---|---|
| ZINC ID | ZINC000035091103 |
| Molecular Weight (Da) | 272 |
| SMILES | CCCNS(=O)(=O)NC1C2CC3CC(C2)CC1C3 |
| Molecular Formula | C13N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 71.357 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 18 |
| LogP | 1.679 |
| Activity (Ki) in nM | 6606.93 |
| Polar Surface Area (PSA) | 66.58 |
| 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 | 0.349536 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 1 |
| Ilogp | 2.47 |
| Xlogp3 | 2.34 |
| Wlogp | 2.73 |
| Mlogp | 2.41 |
| Silicos-it log p | 0.58 |
| Consensus log p | 2.1 |
| Esol log s | -2.67 |
| Esol solubility (mg/ml) | 0.578 |
| Esol solubility (mol/l) | 0.00212 |
| Esol class | Soluble |
| Ali log s | -3.38 |
| Ali solubility (mg/ml) | 0.114 |
| Ali solubility (mol/l) | 0.000419 |
| Ali class | Soluble |
| Silicos-it logsw | -2.72 |
| Silicos-it solubility (mg/ml) | 0.517 |
| Silicos-it solubility (mol/l) | 0.0019 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.3 |
| 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 | 0 |
| Synthetic accessibility | 5.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.096 |
| Logd | 3.673 |
| Logp | 3.343 |
| F (20%) | 0.002 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 59.99% |
| Vdss | 1.105 |
| Fu | 30.53% |
| Cyp1a2-inh | 0.212 |
| Cyp1a2-sub | 0.163 |
| Cyp2c19-inh | 0.917 |
| Cyp2c19-sub | 0.377 |
| Cl | 5.502 |
| T12 | 0.061 |
| H-ht | 0.249 |
| Dili | 0.981 |
| Roa | 0.029 |
| Fdamdd | 0.026 |
| Skinsen | 0.032 |
| Ec | 0.007 |
| Ei | 0.086 |
| Respiratory | 0.153 |
| Bcf | 3.034 |
| Igc50 | 3.904 |
| Lc50 | 4.664 |
| Lc50dm | 5.055 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.02 |
| Nr-aromatase | 0.116 |
| Nr-er | 0.098 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.057 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.569 |
| Sr-mmp | 0.235 |
| Sr-p53 | 0.004 |
| Vol | 265.818 |
| Dense | 1.024 |
| Flex | 0.357 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.799 |
| Synth | 3.873 |
| Fsp3 | 1 |
| Mce-18 | 30.077 |
| Natural product-likeness | -0.81 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |