| General Information | |
|---|---|
| ZINC ID | ZINC000035091097 |
| Molecular Weight (Da) | 272 |
| SMILES | CCCNS(=O)(=O)NC12CC3CC(CC(C3)C1)C2 |
| Molecular Formula | C13N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 71.523 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 18 |
| LogP | 1.565 |
| Activity (Ki) in nM | 4265.8 |
| 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 | 0.54557049 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 1 |
| Ilogp | 2.53 |
| Xlogp3 | 2.62 |
| Wlogp | 2.87 |
| Mlogp | 2.41 |
| Silicos-it log p | 0.97 |
| Consensus log p | 2.28 |
| Esol log s | -2.85 |
| Esol solubility (mg/ml) | 0.385 |
| Esol solubility (mol/l) | 0.00141 |
| Esol class | Soluble |
| Ali log s | -3.67 |
| Ali solubility (mg/ml) | 0.0585 |
| Ali solubility (mol/l) | 0.000215 |
| Ali class | Soluble |
| Silicos-it logsw | -3.17 |
| Silicos-it solubility (mg/ml) | 0.183 |
| Silicos-it solubility (mol/l) | 0.000673 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.1 |
| 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 | 5.19 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.468 |
| Logd | 3.254 |
| Logp | 3.24 |
| F (20%) | 0.01 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 58.40% |
| Vdss | 1.185 |
| Fu | 56.16% |
| Cyp1a2-inh | 0.154 |
| Cyp1a2-sub | 0.34 |
| Cyp2c19-inh | 0.802 |
| Cyp2c19-sub | 0.268 |
| Cl | 5.964 |
| T12 | 0.078 |
| H-ht | 0.805 |
| Dili | 0.97 |
| Roa | 0.009 |
| Fdamdd | 0.633 |
| Skinsen | 0.088 |
| Ec | 0.004 |
| Ei | 0.089 |
| Respiratory | 0.797 |
| Bcf | 2.152 |
| Igc50 | 3.204 |
| Lc50 | 3.927 |
| Lc50dm | 4.266 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.03 |
| Nr-aromatase | 0.026 |
| Nr-er | 0.202 |
| Nr-er-lbd | 0.002 |
| Nr-ppar-gamma | 0.089 |
| Sr-are | 0.381 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.776 |
| Sr-mmp | 0.463 |
| Sr-p53 | 0.023 |
| 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 | 0.801 |
| Synth | 3.922 |
| Fsp3 | 1 |
| Mce-18 | 31.846 |
| Natural product-likeness | -0.849 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |