| General Information | |
|---|---|
| ZINC ID | ZINC000028822637 |
| Molecular Weight (Da) | 402 |
| SMILES | CSC(=S)N1CC2(CCCCC2)CS/C1=Nc1cccc2ncccc12 |
| Molecular Formula | C20N3S3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.362 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 6.419 |
| Activity (Ki) in nM | 758.578 |
| Polar Surface Area (PSA) | 111.18 |
| 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 | 0.98242718 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.21 |
| Xlogp3 | 6.1 |
| Wlogp | 5.49 |
| Mlogp | 3.82 |
| Silicos-it log p | 5.87 |
| Consensus log p | 4.9 |
| Esol log s | -6.26 |
| Esol solubility (mg/ml) | 0.000221 |
| Esol solubility (mol/l) | 0.00000055 |
| Esol class | Poorly sol |
| Ali log s | -8.22 |
| Ali solubility (mg/ml) | 0.00000244 |
| Ali solubility (mol/l) | 6.08E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.24 |
| Silicos-it solubility (mg/ml) | 0.000233 |
| Silicos-it solubility (mol/l) | 0.00000057 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.42 |
| 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 | 4.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.56 |
| Logd | 4.127 |
| Logp | 4.935 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.38% |
| Vdss | 1.289 |
| Fu | 1.44% |
| Cyp1a2-inh | 0.969 |
| Cyp1a2-sub | 0.344 |
| Cyp2c19-inh | 0.869 |
| Cyp2c19-sub | 0.544 |
| Cl | 1.982 |
| T12 | 0.031 |
| H-ht | 0.96 |
| Dili | 0.95 |
| Roa | 0.522 |
| Fdamdd | 0.89 |
| Skinsen | 0.156 |
| Ec | 0.004 |
| Ei | 0.153 |
| Respiratory | 0.979 |
| Bcf | 2.033 |
| Igc50 | 4.775 |
| Lc50 | 5.9 |
| Lc50dm | 5.681 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.112 |
| Nr-ahr | 0.966 |
| Nr-aromatase | 0.982 |
| Nr-er | 0.461 |
| Nr-er-lbd | 0.265 |
| Nr-ppar-gamma | 0.901 |
| Sr-are | 0.964 |
| Sr-atad5 | 0.703 |
| Sr-hse | 0.99 |
| Sr-mmp | 0.962 |
| Sr-p53 | 0.832 |
| Vol | 390.312 |
| Dense | 1.028 |
| Flex | 0.12 |
| 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 | 0.557 |
| Synth | 3.554 |
| Fsp3 | 0.45 |
| Mce-18 | 74.586 |
| Natural product-likeness | -0.871 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |