| General Information | |
|---|---|
| ZINC ID | ZINC000205099333 |
| Molecular Weight (Da) | 333 |
| SMILES | N#Cc1ccccc1C[S@](=O)c1nnc2c(n1)[nH]c1ccccc12 |
| Molecular Formula | C17N5O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.381 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 2.645 |
| Activity (Ki) in nM | 3548.134 |
| Polar Surface Area (PSA) | 114.53 |
| 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 | 0.98679244 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.06 |
| Ilogp | 2 |
| Xlogp3 | 1.85 |
| Wlogp | 3.4 |
| Mlogp | 1.61 |
| Silicos-it log p | 2.54 |
| Consensus log p | 2.28 |
| Esol log s | -3.46 |
| Esol solubility (mg/ml) | 1.16E-01 |
| Esol solubility (mol/l) | 3.47E-04 |
| Esol class | Soluble |
| Ali log s | -3.88 |
| Ali solubility (mg/ml) | 4.43E-02 |
| Ali solubility (mol/l) | 1.33E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -6.84 |
| Silicos-it solubility (mg/ml) | 4.83E-05 |
| Silicos-it solubility (mol/l) | 1.45E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.02 |
| 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 | 3.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.197 |
| Logd | 1.23 |
| Logp | 1.485 |
| F (20%) | 0.003 |
| F (30%) | 0.001 |
| Mdck | 2.56E-05 |
| Ppb | 0.9943 |
| Vdss | 0.138 |
| Fu | 0.0117 |
| Cyp1a2-inh | 0.949 |
| Cyp1a2-sub | 0.149 |
| Cyp2c19-inh | 0.31 |
| Cyp2c19-sub | 0.065 |
| Cl | 5.898 |
| T12 | 0.862 |
| H-ht | 0.963 |
| Dili | 0.982 |
| Roa | 0.608 |
| Fdamdd | 0.936 |
| Skinsen | 0.17 |
| Ec | 0.005 |
| Ei | 0.135 |
| Respiratory | 0.985 |
| Bcf | 0.409 |
| Igc50 | 3.633 |
| Lc50 | 3.314 |
| Lc50dm | 4.929 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.082 |
| Nr-ahr | 0.886 |
| Nr-aromatase | 0.408 |
| Nr-er | 0.197 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.233 |
| Sr-are | 0.961 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.412 |
| Sr-p53 | 0.242 |
| Vol | 321.644 |
| Dense | 1.036 |
| Flex | 22 |
| Nstereo | 0.136 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 3 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 5 |
| Synth | 0.581 |
| Fsp3 | 3.654 |
| Mce-18 | 0.059 |
| Natural product-likeness | 40 |
| Alarm nmr | -1.073 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |