| General Information | |
|---|---|
| ZINC ID | ZINC000028822638 |
| Molecular Weight (Da) | 409 |
| SMILES | CSC(=S)N1CC2(CCCCC2)CS/C1=Nc1cccc2nsnc12 |
| Molecular Formula | C17N4S4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.961 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 25 |
| LogP | 6.361 |
| Activity (Ki) in nM | 1.288 |
| Polar Surface Area (PSA) | 152.31 |
| 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 | 0.786 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.53 |
| Ilogp | 3.39 |
| Xlogp3 | 5.7 |
| Wlogp | 4.95 |
| Mlogp | 2.98 |
| Silicos-it log p | 5.95 |
| Consensus log p | 4.59 |
| Esol log s | -6.03 |
| Esol solubility (mg/ml) | 0.000379 |
| Esol solubility (mol/l) | 0.00000092 |
| Esol class | Poorly sol |
| Ali log s | -8.66 |
| Ali solubility (mg/ml) | 0.00000088 |
| Ali solubility (mol/l) | 2.16E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.13 |
| Silicos-it solubility (mg/ml) | 0.00304 |
| Silicos-it solubility (mol/l) | 0.00000745 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.75 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.732 |
| Logd | 4.333 |
| Logp | 4.64 |
| F (20%) | 0.002 |
| F (30%) | 0.883 |
| Mdck | 1.49E-05 |
| Ppb | 0.9802 |
| Vdss | 1.278 |
| Fu | 0.0128 |
| Cyp1a2-inh | 0.98 |
| Cyp1a2-sub | 0.185 |
| Cyp2c19-inh | 0.855 |
| Cyp2c19-sub | 0.629 |
| Cl | 3.494 |
| T12 | 0.098 |
| H-ht | 0.997 |
| Dili | 0.94 |
| Roa | 0.086 |
| Fdamdd | 0.974 |
| Skinsen | 0.928 |
| Ec | 0.007 |
| Ei | 0.054 |
| Respiratory | 0.493 |
| Bcf | 2.157 |
| Igc50 | 4.717 |
| Lc50 | 6.187 |
| Lc50dm | 5.663 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.053 |
| Nr-ahr | 0.979 |
| Nr-aromatase | 0.914 |
| Nr-er | 0.265 |
| Nr-er-lbd | 0.031 |
| Nr-ppar-gamma | 0.958 |
| Sr-are | 0.939 |
| Sr-atad5 | 0.203 |
| Sr-hse | 0.995 |
| Sr-mmp | 0.96 |
| Sr-p53 | 0.778 |
| Vol | 370.567 |
| Dense | 1.101 |
| Flex | 0.125 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 4 |
| Qed | 0.594 |
| Synth | 3.933 |
| Fsp3 | 0.529 |
| Mce-18 | 75.923 |
| Natural product-likeness | -1.216 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |