| General Information | |
|---|---|
| ZINC ID | ZINC000040892529 |
| Molecular Weight (Da) | 398 |
| SMILES | CSC(=S)N1CC2(CCCCC2)CO/C1=Nc1nc(C(C)(C)C)cs1 |
| Molecular Formula | C18N3O1S3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.983 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 6.318 |
| Activity (Ki) in nM | 1 |
| Polar Surface Area (PSA) | 123.35 |
| 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 | 0.78 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.72 |
| Ilogp | 3.82 |
| Xlogp3 | 6.36 |
| Wlogp | 4.98 |
| Mlogp | 3.29 |
| Silicos-it log p | 6.25 |
| Consensus log p | 4.94 |
| Esol log s | -6.2 |
| Esol solubility (mg/ml) | 0.000253 |
| Esol solubility (mol/l) | 0.00000063 |
| Esol class | Poorly sol |
| Ali log s | -8.74 |
| Ali solubility (mg/ml) | 0.00000072 |
| Ali solubility (mol/l) | 1.81E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -4.67 |
| Silicos-it solubility (mg/ml) | 0.00842 |
| Silicos-it solubility (mol/l) | 0.0000212 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.21 |
| 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 | 2 |
| Synthetic accessibility | 4.71 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.135 |
| Logd | 4.943 |
| Logp | 5.969 |
| F (20%) | 0.002 |
| F (30%) | 0.033 |
| Mdck | 1.91E-05 |
| Ppb | 0.9852 |
| Vdss | 1.361 |
| Fu | 0.0231 |
| Cyp1a2-inh | 0.922 |
| Cyp1a2-sub | 0.729 |
| Cyp2c19-inh | 0.896 |
| Cyp2c19-sub | 0.803 |
| Cl | 2.544 |
| T12 | 0.008 |
| H-ht | 0.557 |
| Dili | 0.525 |
| Roa | 0.149 |
| Fdamdd | 0.899 |
| Skinsen | 0.038 |
| Ec | 0.003 |
| Ei | 0.04 |
| Respiratory | 0.89 |
| Bcf | 2.55 |
| Igc50 | 4.781 |
| Lc50 | 6.549 |
| Lc50dm | 5.317 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.979 |
| Nr-aromatase | 0.9 |
| Nr-er | 0.622 |
| Nr-er-lbd | 0.131 |
| Nr-ppar-gamma | 0.949 |
| Sr-are | 0.959 |
| Sr-atad5 | 0.618 |
| Sr-hse | 0.974 |
| Sr-mmp | 0.982 |
| Sr-p53 | 0.42 |
| Vol | 380.977 |
| Dense | 1.042 |
| Flex | 0.211 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 4 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 4 |
| Qed | 0.597 |
| Synth | 4.051 |
| Fsp3 | 0.722 |
| Mce-18 | 70.323 |
| Natural product-likeness | -0.719 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |