| General Information | |
|---|---|
| ZINC ID | ZINC000028822596 |
| Molecular Weight (Da) | 379 |
| SMILES | CSC(=S)N1CC2(CCCC2)CS/C1=Nc1ccccc1C(C)C |
| Molecular Formula | C19N2S3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.031 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 6.971 |
| Activity (Ki) in nM | 1 |
| Polar Surface Area (PSA) | 98.29 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 1.10843432 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.58 |
| Ilogp | 3.85 |
| Xlogp3 | 6.42 |
| Wlogp | 5.67 |
| Mlogp | 4.4 |
| Silicos-it log p | 6.27 |
| Consensus log p | 5.32 |
| Esol log s | -6.15 |
| Esol solubility (mg/ml) | 0.000266 |
| Esol solubility (mol/l) | 0.0000007 |
| Esol class | Poorly sol |
| Ali log s | -8.28 |
| Ali solubility (mg/ml) | 0.000002 |
| Ali solubility (mol/l) | 5.28E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.5 |
| Silicos-it solubility (mg/ml) | 0.00121 |
| Silicos-it solubility (mol/l) | 0.00000318 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.05 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 4.32 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.677 |
| Logd | 5.067 |
| Logp | 5.278 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 2.13E-05 |
| Ppb | 0.9893 |
| Vdss | 1.504 |
| Fu | 0.0182 |
| Cyp1a2-inh | 0.934 |
| Cyp1a2-sub | 0.734 |
| Cyp2c19-inh | 0.858 |
| Cyp2c19-sub | 0.868 |
| Cl | 3.938 |
| T12 | 0.026 |
| H-ht | 0.747 |
| Dili | 0.899 |
| Roa | 0.203 |
| Fdamdd | 0.748 |
| Skinsen | 0.117 |
| Ec | 0.004 |
| Ei | 0.175 |
| Respiratory | 0.944 |
| Bcf | 2.35 |
| Igc50 | 4.722 |
| Lc50 | 5.801 |
| Lc50dm | 5.77 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.881 |
| Nr-aromatase | 0.989 |
| Nr-er | 0.421 |
| Nr-er-lbd | 0.213 |
| Nr-ppar-gamma | 0.757 |
| Sr-are | 0.936 |
| Sr-atad5 | 0.424 |
| Sr-hse | 0.984 |
| Sr-mmp | 0.963 |
| Sr-p53 | 0.474 |
| Vol | 375.849 |
| Dense | 1.006 |
| Flex | 0.211 |
| 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 | 0.581 |
| Synth | 3.628 |
| Fsp3 | 0.579 |
| Mce-18 | 62.4 |
| Natural product-likeness | -0.606 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |