| General Information | |
|---|---|
| ZINC ID | ZINC000007798264 |
| Molecular Weight (Da) | 317 |
| SMILES | N#Cc1cccc(CSc2nnc3c(n2)[nH]c2ccccc23)c1 |
| Molecular Formula | C17N5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 93.01 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 23 |
| LogP | 3.757 |
| Activity (Ki) in nM | 6456.542 |
| 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 | 1.02991116 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.06 |
| Ilogp | 2.72 |
| Xlogp3 | 3.14 |
| Wlogp | 3.52 |
| Mlogp | 2.49 |
| Silicos-it log p | 3.87 |
| Consensus log p | 3.15 |
| Esol log s | -4.2 |
| Esol solubility (mg/ml) | 2.01E-02 |
| Esol solubility (mol/l) | 6.32E-05 |
| Esol class | Moderately |
| Ali log s | -4.98 |
| Ali solubility (mg/ml) | 3.29E-03 |
| Ali solubility (mol/l) | 1.04E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.94 |
| Silicos-it solubility (mg/ml) | 3.64E-05 |
| Silicos-it solubility (mol/l) | 1.15E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.01 |
| 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 | 0 |
| Synthetic accessibility | 2.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.238 |
| Logd | 3.418 |
| Logp | 3.369 |
| F (20%) | 0.001 |
| F (30%) | 0.005 |
| Mdck | 1.68E-05 |
| Ppb | 0.9961 |
| Vdss | 0.317 |
| Fu | 0.0089 |
| Cyp1a2-inh | 0.986 |
| Cyp1a2-sub | 0.153 |
| Cyp2c19-inh | 0.864 |
| Cyp2c19-sub | 0.066 |
| Cl | 6.306 |
| T12 | 0.468 |
| H-ht | 0.901 |
| Dili | 0.977 |
| Roa | 0.253 |
| Fdamdd | 0.795 |
| Skinsen | 0.903 |
| Ec | 0.004 |
| Ei | 0.294 |
| Respiratory | 0.982 |
| Bcf | 0.952 |
| Igc50 | 4.268 |
| Lc50 | 5.241 |
| Lc50dm | 5.595 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.89 |
| Nr-aromatase | 0.951 |
| Nr-er | 0.453 |
| Nr-er-lbd | 0.018 |
| Nr-ppar-gamma | 0.978 |
| Sr-are | 0.913 |
| Sr-atad5 | 0.027 |
| Sr-hse | 0.058 |
| Sr-mmp | 0.741 |
| Sr-p53 | 0.859 |
| Vol | 312.854 |
| Dense | 1.013 |
| Flex | 22 |
| Nstereo | 0.136 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 3 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.583 |
| Fsp3 | 2.373 |
| Mce-18 | 0.059 |
| Natural product-likeness | 19 |
| Alarm nmr | -2.058 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |