| General Information | |
|---|---|
| ZINC ID | ZINC000012630151 |
| Molecular Weight (Da) | 258 |
| SMILES | CCCCSc1nnc2c(n1)[nH]c1ccccc12 |
| Molecular Formula | C13N4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 76.533 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 18 |
| LogP | 3.623 |
| Activity (Ki) in nM | 295.121 |
| Polar Surface Area (PSA) | 79.76 |
| 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 | 1.03775298 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 13 |
| Fraction csp3 | 0.31 |
| Ilogp | 2.76 |
| Xlogp3 | 3.18 |
| Wlogp | 3.4 |
| Mlogp | 2.6 |
| Silicos-it log p | 3.54 |
| Consensus log p | 3.1 |
| Esol log s | -3.72 |
| Esol solubility (mg/ml) | 4.97E-02 |
| Esol solubility (mol/l) | 1.93E-04 |
| Esol class | Soluble |
| Ali log s | -4.53 |
| Ali solubility (mg/ml) | 7.69E-03 |
| Ali solubility (mol/l) | 2.98E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.56 |
| Silicos-it solubility (mg/ml) | 7.15E-04 |
| Silicos-it solubility (mol/l) | 2.77E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.62 |
| 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 | 2.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.144 |
| Logd | 3.747 |
| Logp | 3.984 |
| F (20%) | 0.002 |
| F (30%) | 0.005 |
| Mdck | 2.65E-05 |
| Ppb | 0.9791 |
| Vdss | 0.673 |
| Fu | 0.0097 |
| Cyp1a2-inh | 0.991 |
| Cyp1a2-sub | 0.789 |
| Cyp2c19-inh | 0.811 |
| Cyp2c19-sub | 0.091 |
| Cl | 4.335 |
| T12 | 0.242 |
| H-ht | 0.705 |
| Dili | 0.971 |
| Roa | 0.476 |
| Fdamdd | 0.107 |
| Skinsen | 0.794 |
| Ec | 0.01 |
| Ei | 0.809 |
| Respiratory | 0.983 |
| Bcf | 1.246 |
| Igc50 | 3.693 |
| Lc50 | 4.4 |
| Lc50dm | 5.503 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.892 |
| Nr-aromatase | 0.921 |
| Nr-er | 0.14 |
| Nr-er-lbd | 0.025 |
| Nr-ppar-gamma | 0.952 |
| Sr-are | 0.864 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.111 |
| Sr-mmp | 0.532 |
| Sr-p53 | 0.643 |
| Vol | 254.412 |
| Dense | 1.014 |
| Flex | 15 |
| Nstereo | 0.267 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 3 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.575 |
| Fsp3 | 2.329 |
| Mce-18 | 0.308 |
| Natural product-likeness | 14 |
| Alarm nmr | -1.609 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |