| General Information | |
|---|---|
| ZINC ID | ZINC000045368035 |
| Molecular Weight (Da) | 371 |
| SMILES | CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CCSC2)c1 |
| Molecular Formula | C17N2O3S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.536 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 24 |
| LogP | 3.457 |
| Activity (Ki) in nM | 2089.3 |
| Polar Surface Area (PSA) | 100.16 |
| 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 | 0.836 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.59 |
| Ilogp | 2.99 |
| Xlogp3 | 3.25 |
| Wlogp | 3.88 |
| Mlogp | 1.96 |
| Silicos-it log p | 2.83 |
| Consensus log p | 2.98 |
| Esol log s | -3.97 |
| Esol solubility (mg/ml) | 0.0394 |
| Esol solubility (mol/l) | 0.000106 |
| Esol class | Soluble |
| Ali log s | -5.03 |
| Ali solubility (mg/ml) | 0.00348 |
| Ali solubility (mol/l) | 0.0000094 |
| Ali class | Moderately |
| Silicos-it logsw | -4.93 |
| Silicos-it solubility (mg/ml) | 0.0043 |
| Silicos-it solubility (mol/l) | 0.0000116 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.25 |
| 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 | 3.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.127 |
| Logd | 3.615 |
| Logp | 3.865 |
| F (20%) | 0.011 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 98.43% |
| Vdss | 0.824 |
| Fu | 2.26% |
| Cyp1a2-inh | 0.44 |
| Cyp1a2-sub | 0.875 |
| Cyp2c19-inh | 0.898 |
| Cyp2c19-sub | 0.909 |
| Cl | 8.533 |
| T12 | 0.175 |
| H-ht | 0.378 |
| Dili | 0.978 |
| Roa | 0.098 |
| Fdamdd | 0.878 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.203 |
| Bcf | 1.004 |
| Igc50 | 3.272 |
| Lc50 | 4.28 |
| Lc50dm | 5.162 |
| Nr-ar | 0.081 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.507 |
| Nr-aromatase | 0.912 |
| Nr-er | 0.227 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.717 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.758 |
| Sr-p53 | 0.085 |
| Vol | 360.312 |
| Dense | 1.027 |
| Flex | 0.429 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.863 |
| Synth | 2.714 |
| Fsp3 | 0.588 |
| Mce-18 | 40 |
| Natural product-likeness | -1.803 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |