| General Information | |
|---|---|
| ZINC ID | ZINC000205097979 |
| Molecular Weight (Da) | 412 |
| SMILES | N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccno3)c2n1 |
| Molecular Formula | C21N6O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.123 |
| HBA | 7 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 4.4 |
| Activity (Ki) in nM | 19.055 |
| Polar Surface Area (PSA) | 135.79 |
| 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 | 0.95623999 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.05 |
| Ilogp | 2.9 |
| Xlogp3 | 3.41 |
| Wlogp | 3.67 |
| Mlogp | 2.25 |
| Silicos-it log p | 3.11 |
| Consensus log p | 3.07 |
| Esol log s | -4.81 |
| Esol solubility (mg/ml) | 6.43E-03 |
| Esol solubility (mol/l) | 1.56E-05 |
| Esol class | Moderately |
| Ali log s | -5.94 |
| Ali solubility (mg/ml) | 4.72E-04 |
| Ali solubility (mol/l) | 1.14E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.35 |
| Silicos-it solubility (mg/ml) | 1.83E-05 |
| Silicos-it solubility (mol/l) | 4.44E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.39 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.19 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.803 |
| Logd | 3.166 |
| Logp | 3.454 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.77E-05 |
| Ppb | 0.994 |
| Vdss | 0.109 |
| Fu | 0.014 |
| Cyp1a2-inh | 0.964 |
| Cyp1a2-sub | 0.142 |
| Cyp2c19-inh | 0.912 |
| Cyp2c19-sub | 0.07 |
| Cl | 3.392 |
| T12 | 0.36 |
| H-ht | 0.973 |
| Dili | 0.993 |
| Roa | 0.123 |
| Fdamdd | 0.946 |
| Skinsen | 0.344 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.959 |
| Bcf | 1.513 |
| Igc50 | 4.901 |
| Lc50 | 6.05 |
| Lc50dm | 4.881 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.431 |
| Nr-ahr | 0.879 |
| Nr-aromatase | 0.943 |
| Nr-er | 0.558 |
| Nr-er-lbd | 0.238 |
| Nr-ppar-gamma | 0.989 |
| Sr-are | 0.949 |
| Sr-atad5 | 0.581 |
| Sr-hse | 0.035 |
| Sr-mmp | 0.792 |
| Sr-p53 | 0.848 |
| Vol | 394.149 |
| Dense | 1.045 |
| Flex | 28 |
| Nstereo | 0.179 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 3 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 4 |
| Synth | 0.41 |
| Fsp3 | 2.838 |
| Mce-18 | 0.048 |
| Natural product-likeness | 25 |
| Alarm nmr | -1.888 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Accepted |
| Goldentriangle | Rejected |