| General Information | |
|---|---|
| ZINC ID | ZINC000205093486 |
| Molecular Weight (Da) | 452 |
| SMILES | N#Cc1ccccc1CSc1nnc2c3ccccc3n(Cc3ccccc3[N+](=O)[O-])c2n1 |
| Molecular Formula | C24N6O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.433 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 5.729 |
| Activity (Ki) in nM | 52.481 |
| Polar Surface Area (PSA) | 135.83 |
| 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 | 0.96321153 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 25 |
| Fraction csp3 | 0.08 |
| Ilogp | 3.55 |
| Xlogp3 | 4.51 |
| Wlogp | 4.95 |
| Mlogp | 2.93 |
| Silicos-it log p | 2.58 |
| Consensus log p | 3.7 |
| Esol log s | -5.65 |
| Esol solubility (mg/ml) | 1.01E-03 |
| Esol solubility (mol/l) | 2.23E-06 |
| Esol class | Moderately |
| Ali log s | -7.14 |
| Ali solubility (mg/ml) | 3.28E-05 |
| Ali solubility (mol/l) | 7.25E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.31 |
| Silicos-it solubility (mg/ml) | 2.22E-06 |
| Silicos-it solubility (mol/l) | 4.91E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.86 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.866 |
| Logd | 4.323 |
| Logp | 4.881 |
| F (20%) | 0.001 |
| F (30%) | 0 |
| Mdck | 7.14E-05 |
| Ppb | 1.0044 |
| Vdss | 0.307 |
| Fu | 0.0097 |
| Cyp1a2-inh | 0.843 |
| Cyp1a2-sub | 0.132 |
| Cyp2c19-inh | 0.932 |
| Cyp2c19-sub | 0.065 |
| Cl | 6.609 |
| T12 | 0.035 |
| H-ht | 0.86 |
| Dili | 0.964 |
| Roa | 0.029 |
| Fdamdd | 0.881 |
| Skinsen | 0.917 |
| Ec | 0.003 |
| Ei | 0.33 |
| Respiratory | 0.729 |
| Bcf | 1.629 |
| Igc50 | 4.98 |
| Lc50 | 6.586 |
| Lc50dm | 5.698 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.494 |
| Nr-ahr | 0.567 |
| Nr-aromatase | 0.959 |
| Nr-er | 0.607 |
| Nr-er-lbd | 0.648 |
| Nr-ppar-gamma | 0.99 |
| Sr-are | 0.937 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.302 |
| Sr-mmp | 0.929 |
| Sr-p53 | 0.9 |
| Vol | 443.401 |
| Dense | 1.02 |
| Flex | 29 |
| Nstereo | 0.207 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 8 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 5 |
| Synth | 0.2 |
| Fsp3 | 2.552 |
| Mce-18 | 0.083 |
| Natural product-likeness | 26 |
| Alarm nmr | -1.962 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |