| General Information | |
|---|---|
| ZINC ID | ZINC000040892527 |
| Molecular Weight (Da) | 377 |
| SMILES | CSC(=S)N1CC2(CCCCC2)CO/C1=Nc1cccc2nonc12 |
| Molecular Formula | C17N4O2S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.724 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 25 |
| LogP | 5.244 |
| Activity (Ki) in nM | 151.356 |
| Polar Surface Area (PSA) | 121.14 |
| 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 | 0.79710853 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.53 |
| Ilogp | 3.54 |
| Xlogp3 | 4.55 |
| Wlogp | 3.76 |
| Mlogp | 2.96 |
| Silicos-it log p | 4.14 |
| Consensus log p | 3.79 |
| Esol log s | -5.11 |
| Esol solubility (mg/ml) | 0.00293 |
| Esol solubility (mol/l) | 0.00000778 |
| Esol class | Moderately |
| Ali log s | -6.82 |
| Ali solubility (mg/ml) | 0.0000574 |
| Ali solubility (mol/l) | 0.00000015 |
| Ali class | Poorly sol |
| Silicos-it logsw | -4.73 |
| Silicos-it solubility (mg/ml) | 0.00703 |
| Silicos-it solubility (mol/l) | 0.0000187 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.37 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.38 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.356 |
| Logd | 4.055 |
| Logp | 4.353 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 96.22% |
| Vdss | 1.113 |
| Fu | 2.36% |
| Cyp1a2-inh | 0.983 |
| Cyp1a2-sub | 0.255 |
| Cyp2c19-inh | 0.888 |
| Cyp2c19-sub | 0.392 |
| Cl | 1.354 |
| T12 | 0.059 |
| H-ht | 0.866 |
| Dili | 0.981 |
| Roa | 0.094 |
| Fdamdd | 0.93 |
| Skinsen | 0.198 |
| Ec | 0.003 |
| Ei | 0.068 |
| Respiratory | 0.938 |
| Bcf | 2.197 |
| Igc50 | 4.838 |
| Lc50 | 6.387 |
| Lc50dm | 4.998 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.024 |
| Nr-ahr | 0.986 |
| Nr-aromatase | 0.022 |
| Nr-er | 0.699 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.478 |
| Sr-are | 0.961 |
| Sr-atad5 | 0.729 |
| Sr-hse | 0.879 |
| Sr-mmp | 0.901 |
| Sr-p53 | 0.118 |
| Vol | 351.129 |
| Dense | 1.071 |
| Flex | 0.125 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 4 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.693 |
| Synth | 4.001 |
| Fsp3 | 0.529 |
| Mce-18 | 75.923 |
| Natural product-likeness | -0.816 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |