| General Information | |
|---|---|
| ZINC ID | ZINC000147469094 |
| Molecular Weight (Da) | 338 |
| SMILES | CC(C)(C)c1nsc(NC(=O)[C@@H]2CCCN2C2CCOCC2)n1 |
| Molecular Formula | C16N4O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 93.316 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 23 |
| LogP | 1.675 |
| Activity (Ki) in nM | 100 |
| Polar Surface Area (PSA) | 95.59 |
| 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 | 0.6394447 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.81 |
| Ilogp | 2.95 |
| Xlogp3 | 2.97 |
| Wlogp | 1.85 |
| Mlogp | 0.45 |
| Silicos-it log p | 2.83 |
| Consensus log p | 2.21 |
| Esol log s | -3.64 |
| Esol solubility (mg/ml) | 7.75E-02 |
| Esol solubility (mol/l) | 2.29E-04 |
| Esol class | Soluble |
| Ali log s | -4.64 |
| Ali solubility (mg/ml) | 7.74E-03 |
| Ali solubility (mol/l) | 2.29E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -3.21 |
| Silicos-it solubility (mg/ml) | 2.07E-01 |
| Silicos-it solubility (mol/l) | 6.11E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.26 |
| 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 | 4.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.561 |
| Logd | 2.216 |
| Logp | 2.293 |
| F (20%) | 0.044 |
| F (30%) | 0.011 |
| Mdck | 1.12E-05 |
| Ppb | 0.8926 |
| Vdss | 2.088 |
| Fu | 0.1301 |
| Cyp1a2-inh | 0.085 |
| Cyp1a2-sub | 0.24 |
| Cyp2c19-inh | 0.236 |
| Cyp2c19-sub | 0.153 |
| Cl | 5.589 |
| T12 | 0.684 |
| H-ht | 0.941 |
| Dili | 0.753 |
| Roa | 0.511 |
| Fdamdd | 0.622 |
| Skinsen | 0.321 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.961 |
| Bcf | 0.272 |
| Igc50 | 2.038 |
| Lc50 | 2.749 |
| Lc50dm | 3.902 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.055 |
| Nr-aromatase | 0.014 |
| Nr-er | 0.189 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.615 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.059 |
| Sr-mmp | 0.495 |
| Sr-p53 | 0.032 |
| Vol | 331.79 |
| Dense | 1.019 |
| Flex | 18 |
| Nstereo | 0.222 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.893 |
| Fsp3 | 3.946 |
| Mce-18 | 0.812 |
| Natural product-likeness | 65.172 |
| Alarm nmr | -0.848 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |