| General Information | |
|---|---|
| ZINC ID | ZINC000028948373 |
| Molecular Weight (Da) | 325 |
| SMILES | CSC(=S)N1CCCS/C1=Nc1ccccc1C(C)C |
| Molecular Formula | C15N2S3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.872 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 20 |
| LogP | 5.578 |
| Activity (Ki) in nM | 1584.893 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 0.86677753 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.47 |
| Ilogp | 3.2 |
| Xlogp3 | 5.09 |
| Wlogp | 4.5 |
| Mlogp | 3.44 |
| Silicos-it log p | 5.29 |
| Consensus log p | 4.31 |
| Esol log s | -5.02 |
| Esol solubility (mg/ml) | 3.12E-03 |
| Esol solubility (mol/l) | 9.62E-06 |
| Esol class | Moderately |
| Ali log s | -6.9 |
| Ali solubility (mg/ml) | 4.11E-05 |
| Ali solubility (mol/l) | 1.27E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -4.44 |
| Silicos-it solubility (mg/ml) | 1.19E-02 |
| Silicos-it solubility (mol/l) | 3.66E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.67 |
| 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 | 3.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.984 |
| Logd | 4.363 |
| Logp | 4.098 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 2.34E-05 |
| Ppb | 0.981 |
| Vdss | 1.676 |
| Fu | 0.0163 |
| Cyp1a2-inh | 0.981 |
| Cyp1a2-sub | 0.82 |
| Cyp2c19-inh | 0.942 |
| Cyp2c19-sub | 0.812 |
| Cl | 8.381 |
| T12 | 0.12 |
| H-ht | 0.61 |
| Dili | 0.969 |
| Roa | 0.071 |
| Fdamdd | 0.08 |
| Skinsen | 0.82 |
| Ec | 0.009 |
| Ei | 0.352 |
| Respiratory | 0.935 |
| Bcf | 2.389 |
| Igc50 | 4.53 |
| Lc50 | 5.677 |
| Lc50dm | 5.63 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.856 |
| Nr-aromatase | 0.984 |
| Nr-er | 0.561 |
| Nr-er-lbd | 0.231 |
| Nr-ppar-gamma | 0.869 |
| Sr-are | 0.909 |
| Sr-atad5 | 0.407 |
| Sr-hse | 0.977 |
| Sr-mmp | 0.906 |
| Sr-p53 | 0.395 |
| Vol | 315.222 |
| Dense | 1.028 |
| Flex | 14 |
| Nstereo | 0.286 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 1 |
| Qed | 4 |
| Synth | 0.72 |
| Fsp3 | 2.928 |
| Mce-18 | 0.467 |
| Natural product-likeness | 27.273 |
| Alarm nmr | -1.391 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |