| General Information | |
|---|---|
| ZINC ID | ZINC000040914333 |
| Molecular Weight (Da) | 335 |
| SMILES | CSC(=S)N1CC2(CCCCC2)CO/C1=Nc1ccccc1 |
| Molecular Formula | C17N2O1S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.998 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 22 |
| LogP | 5.674 |
| Activity (Ki) in nM | 512.861 |
| Polar Surface Area (PSA) | 82.22 |
| 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 | 0.84076142 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.53 |
| Ilogp | 3.45 |
| Xlogp3 | 5.29 |
| Wlogp | 4.22 |
| Mlogp | 3.46 |
| Silicos-it log p | 4.85 |
| Consensus log p | 4.26 |
| Esol log s | -5.25 |
| Esol solubility (mg/ml) | 0.00188 |
| Esol solubility (mol/l) | 0.00000562 |
| Esol class | Moderately |
| Ali log s | -6.77 |
| Ali solubility (mg/ml) | 0.0000572 |
| Ali solubility (mol/l) | 0.00000017 |
| Ali class | Poorly sol |
| Silicos-it logsw | -4.61 |
| Silicos-it solubility (mg/ml) | 0.00814 |
| Silicos-it solubility (mol/l) | 0.0000243 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.58 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.27 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.946 |
| Logd | 4.045 |
| Logp | 4.53 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 95.96% |
| Vdss | 1.203 |
| Fu | 4.71% |
| Cyp1a2-inh | 0.978 |
| Cyp1a2-sub | 0.307 |
| Cyp2c19-inh | 0.886 |
| Cyp2c19-sub | 0.603 |
| Cl | 3.693 |
| T12 | 0.056 |
| H-ht | 0.701 |
| Dili | 0.394 |
| Roa | 0.074 |
| Fdamdd | 0.748 |
| Skinsen | 0.069 |
| Ec | 0.006 |
| Ei | 0.253 |
| Respiratory | 0.936 |
| Bcf | 2.784 |
| Igc50 | 4.682 |
| Lc50 | 5.478 |
| Lc50dm | 4.677 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.945 |
| Nr-aromatase | 0.93 |
| Nr-er | 0.428 |
| Nr-er-lbd | 0.06 |
| Nr-ppar-gamma | 0.79 |
| Sr-are | 0.944 |
| Sr-atad5 | 0.647 |
| Sr-hse | 0.972 |
| Sr-mmp | 0.944 |
| Sr-p53 | 0.67 |
| Vol | 331.538 |
| Dense | 1.008 |
| Flex | 0.15 |
| 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 | 0.701 |
| Synth | 3.594 |
| Fsp3 | 0.529 |
| Mce-18 | 57.846 |
| Natural product-likeness | -0.299 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |