| General Information | |
|---|---|
| ZINC ID | ZINC000205093464 |
| Molecular Weight (Da) | 416 |
| SMILES | O=[N+]([O-])c1ccccc1CSc1nnc2c(n1)[nH]c1cccc(Br)c12 |
| Molecular Formula | C16Br1N5O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.22 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 4.521 |
| Activity (Ki) in nM | 37.154 |
| 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 | 0.96918231 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.06 |
| Ilogp | 2.64 |
| Xlogp3 | 3.94 |
| Wlogp | 4.32 |
| Mlogp | 3.63 |
| Silicos-it log p | 2.35 |
| Consensus log p | 3.38 |
| Esol log s | -5.2 |
| Esol solubility (mg/ml) | 2.62E-03 |
| Esol solubility (mol/l) | 6.29E-06 |
| Esol class | Moderately |
| Ali log s | -6.28 |
| Ali solubility (mg/ml) | 2.20E-04 |
| Ali solubility (mol/l) | 5.29E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.01 |
| Silicos-it solubility (mg/ml) | 4.03E-05 |
| Silicos-it solubility (mol/l) | 9.68E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.04 |
| 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 | 2 |
| Synthetic accessibility | 2.89 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.793 |
| Logd | 4.001 |
| Logp | 4.286 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 3.76E-05 |
| Ppb | 1.0056 |
| Vdss | 0.211 |
| Fu | 0.0059 |
| Cyp1a2-inh | 0.979 |
| Cyp1a2-sub | 0.182 |
| Cyp2c19-inh | 0.949 |
| Cyp2c19-sub | 0.065 |
| Cl | 1.609 |
| T12 | 0.172 |
| H-ht | 0.193 |
| Dili | 0.98 |
| Roa | 0.192 |
| Fdamdd | 0.815 |
| Skinsen | 0.943 |
| Ec | 0.008 |
| Ei | 0.836 |
| Respiratory | 0.982 |
| Bcf | 1.517 |
| Igc50 | 4.863 |
| Lc50 | 6.378 |
| Lc50dm | 5.977 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.126 |
| Nr-ahr | 0.94 |
| Nr-aromatase | 0.949 |
| Nr-er | 0.262 |
| Nr-er-lbd | 0.244 |
| Nr-ppar-gamma | 0.968 |
| Sr-are | 0.912 |
| Sr-atad5 | 0.023 |
| Sr-hse | 0.109 |
| Sr-mmp | 0.852 |
| Sr-p53 | 0.852 |
| Vol | 335.059 |
| Dense | 1.238 |
| Flex | 22 |
| Nstereo | 0.182 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 8 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 4 |
| Synth | 0.3 |
| Fsp3 | 2.66 |
| Mce-18 | 0.062 |
| Natural product-likeness | 21 |
| Alarm nmr | -1.654 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |