| General Information | |
|---|---|
| ZINC ID | ZINC000205093441 |
| Molecular Weight (Da) | 396 |
| SMILES | N#Cc1ccccc1CSc1nnc2c(n1)[nH]c1cccc(Br)c12 |
| Molecular Formula | C17Br1N5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.633 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 4.505 |
| Activity (Ki) in nM | 22.387 |
| Polar Surface Area (PSA) | 103.55 |
| 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 | 1.108 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.06 |
| Ilogp | 2.7 |
| Xlogp3 | 3.83 |
| Wlogp | 4.28 |
| Mlogp | 3.11 |
| Silicos-it log p | 4.54 |
| Consensus log p | 3.69 |
| Esol log s | -5.1 |
| Esol solubility (mg/ml) | 0.00317 |
| Esol solubility (mol/l) | 0.00000799 |
| Esol class | Moderately |
| Ali log s | -5.7 |
| Ali solubility (mg/ml) | 0.00079 |
| Ali solubility (mol/l) | 0.00000199 |
| Ali class | Moderately |
| Silicos-it logsw | -7.74 |
| Silicos-it solubility (mg/ml) | 0.00000724 |
| Silicos-it solubility (mol/l) | 1.83E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6 |
| 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 | 2 |
| Synthetic accessibility | 2.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.212 |
| Logd | 3.725 |
| Logp | 4.24 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 1.84E-05 |
| Ppb | 1.0023 |
| Vdss | 0.242 |
| Fu | 0.0061 |
| Cyp1a2-inh | 0.987 |
| Cyp1a2-sub | 0.187 |
| Cyp2c19-inh | 0.947 |
| Cyp2c19-sub | 0.064 |
| Cl | 3.145 |
| T12 | 0.199 |
| H-ht | 0.909 |
| Dili | 0.982 |
| Roa | 0.435 |
| Fdamdd | 0.888 |
| Skinsen | 0.941 |
| Ec | 0.01 |
| Ei | 0.797 |
| Respiratory | 0.986 |
| Bcf | 1.252 |
| Igc50 | 4.684 |
| Lc50 | 6.165 |
| Lc50dm | 5.942 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.1 |
| Nr-ahr | 0.939 |
| Nr-aromatase | 0.945 |
| Nr-er | 0.281 |
| Nr-er-lbd | 0.216 |
| Nr-ppar-gamma | 0.98 |
| Sr-are | 0.921 |
| Sr-atad5 | 0.029 |
| Sr-hse | 0.155 |
| Sr-mmp | 0.782 |
| Sr-p53 | 0.903 |
| Vol | 332.138 |
| Dense | 1.189 |
| Flex | 0.136 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.519 |
| Synth | 2.676 |
| Fsp3 | 0.059 |
| Mce-18 | 20 |
| Natural product-likeness | -1.749 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |