| General Information | |
|---|---|
| ZINC ID | ZINC000007798198 |
| Molecular Weight (Da) | 337 |
| SMILES | O=[N+]([O-])c1ccccc1CSc1nnc2c(n1)[nH]c1ccccc12 |
| Molecular Formula | C16N5O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.597 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 3.772 |
| Activity (Ki) in nM | 33.113 |
| Polar Surface Area (PSA) | 122.9 |
| 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 | 0.84745436 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.06 |
| Ilogp | 2.46 |
| Xlogp3 | 3.25 |
| Wlogp | 3.55 |
| Mlogp | 3 |
| Silicos-it log p | 1.68 |
| Consensus log p | 2.79 |
| Esol log s | -4.3 |
| Esol solubility (mg/ml) | 1.69E-02 |
| Esol solubility (mol/l) | 5.00E-05 |
| Esol class | Moderately |
| Ali log s | -5.56 |
| Ali solubility (mg/ml) | 9.27E-04 |
| Ali solubility (mol/l) | 2.75E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.22 |
| Silicos-it solubility (mg/ml) | 2.02E-04 |
| Silicos-it solubility (mol/l) | 5.98E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.05 |
| 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 | 2 |
| Leadlikeness number of violations | 0 |
| Synthetic accessibility | 2.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.823 |
| Logd | 3.795 |
| Logp | 3.478 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 8.24E-05 |
| Ppb | 0.9992 |
| Vdss | 0.176 |
| Fu | 0.0076 |
| Cyp1a2-inh | 0.981 |
| Cyp1a2-sub | 0.228 |
| Cyp2c19-inh | 0.941 |
| Cyp2c19-sub | 0.067 |
| Cl | 3.183 |
| T12 | 0.259 |
| H-ht | 0.591 |
| Dili | 0.978 |
| Roa | 0.251 |
| Fdamdd | 0.483 |
| Skinsen | 0.922 |
| Ec | 0.004 |
| Ei | 0.616 |
| Respiratory | 0.98 |
| Bcf | 1.092 |
| Igc50 | 4.5 |
| Lc50 | 5.758 |
| Lc50dm | 5.403 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.164 |
| Nr-ahr | 0.904 |
| Nr-aromatase | 0.955 |
| Nr-er | 0.384 |
| Nr-er-lbd | 0.216 |
| Nr-ppar-gamma | 0.97 |
| Sr-are | 0.92 |
| Sr-atad5 | 0.034 |
| Sr-hse | 0.06 |
| Sr-mmp | 0.851 |
| Sr-p53 | 0.793 |
| Vol | 315.775 |
| Dense | 1.067 |
| Flex | 22 |
| Nstereo | 0.182 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 8 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 4 |
| Synth | 0.346 |
| Fsp3 | 2.373 |
| Mce-18 | 0.062 |
| Natural product-likeness | 20 |
| Alarm nmr | -1.757 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |