| General Information | |
|---|---|
| ZINC ID | ZINC000017730074 |
| Molecular Weight (Da) | 292 |
| SMILES | c1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1 |
| Molecular Formula | C16N4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 87.272 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 21 |
| LogP | 3.878 |
| Activity (Ki) in nM | 10000 |
| Polar Surface Area (PSA) | 79.76 |
| 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 | 1.04030633 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.06 |
| Ilogp | 2.66 |
| Xlogp3 | 3.42 |
| Wlogp | 3.65 |
| Mlogp | 3.15 |
| Silicos-it log p | 3.88 |
| Consensus log p | 3.35 |
| Esol log s | -4.28 |
| Esol solubility (mg/ml) | 1.54E-02 |
| Esol solubility (mol/l) | 5.26E-05 |
| Esol class | Moderately |
| Ali log s | -4.78 |
| Ali solubility (mg/ml) | 4.91E-03 |
| Ali solubility (mol/l) | 1.68E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.87 |
| Silicos-it solubility (mg/ml) | 3.97E-05 |
| Silicos-it solubility (mol/l) | 1.36E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.66 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 0 |
| Synthetic accessibility | 2.56 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.646 |
| Logd | 3.753 |
| Logp | 3.884 |
| F (20%) | 0.03 |
| F (30%) | 0.029 |
| Mdck | 2.84E-05 |
| Ppb | 0.9887 |
| Vdss | 0.486 |
| Fu | 0.0089 |
| Cyp1a2-inh | 0.99 |
| Cyp1a2-sub | 0.241 |
| Cyp2c19-inh | 0.926 |
| Cyp2c19-sub | 0.06 |
| Cl | 4.586 |
| T12 | 0.313 |
| H-ht | 0.609 |
| Dili | 0.98 |
| Roa | 0.087 |
| Fdamdd | 0.174 |
| Skinsen | 0.925 |
| Ec | 0.005 |
| Ei | 0.528 |
| Respiratory | 0.981 |
| Bcf | 1.307 |
| Igc50 | 4.226 |
| Lc50 | 5.458 |
| Lc50dm | 5.456 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.907 |
| Nr-aromatase | 0.934 |
| Nr-er | 0.545 |
| Nr-er-lbd | 0.085 |
| Nr-ppar-gamma | 0.965 |
| Sr-are | 0.918 |
| Sr-atad5 | 0.058 |
| Sr-hse | 0.095 |
| Sr-mmp | 0.702 |
| Sr-p53 | 0.6 |
| Vol | 289.834 |
| Dense | 1.008 |
| Flex | 21 |
| Nstereo | 0.143 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 3 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.584 |
| Fsp3 | 2.11 |
| Mce-18 | 0.062 |
| Natural product-likeness | 18 |
| Alarm nmr | -1.58 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |