| General Information | |
|---|---|
| ZINC ID | ZINC000006831908 |
| Molecular Weight (Da) | 345 |
| SMILES | CCn1c2ccccc2c2nnc(SCc3ccccc3C#N)nc21 |
| Molecular Formula | C19N5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.244 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 4.6 |
| Activity (Ki) in nM | 676.083 |
| Polar Surface Area (PSA) | 92.69 |
| 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 | 0.98210716 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.16 |
| Ilogp | 3.41 |
| Xlogp3 | 3.39 |
| Wlogp | 4.01 |
| Mlogp | 2.96 |
| Silicos-it log p | 3.71 |
| Consensus log p | 3.5 |
| Esol log s | -4.42 |
| Esol solubility (mg/ml) | 1.33E-02 |
| Esol solubility (mol/l) | 3.84E-05 |
| Esol class | Moderately |
| Ali log s | -5.02 |
| Ali solubility (mg/ml) | 3.33E-03 |
| Ali solubility (mol/l) | 9.65E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.89 |
| Silicos-it solubility (mg/ml) | 4.44E-05 |
| Silicos-it solubility (mol/l) | 1.29E-07 |
| 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 | 0 |
| Synthetic accessibility | 2.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.969 |
| Logd | 4.013 |
| Logp | 4.503 |
| F (20%) | 0.003 |
| F (30%) | 0.001 |
| Mdck | 3.15E-05 |
| Ppb | 0.986 |
| Vdss | 0.422 |
| Fu | 0.0123 |
| Cyp1a2-inh | 0.977 |
| Cyp1a2-sub | 0.365 |
| Cyp2c19-inh | 0.947 |
| Cyp2c19-sub | 0.07 |
| Cl | 7.504 |
| T12 | 0.081 |
| H-ht | 0.923 |
| Dili | 0.964 |
| Roa | 0.072 |
| Fdamdd | 0.902 |
| Skinsen | 0.872 |
| Ec | 0.004 |
| Ei | 0.3 |
| Respiratory | 0.817 |
| Bcf | 1.575 |
| Igc50 | 4.622 |
| Lc50 | 6.173 |
| Lc50dm | 5.394 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.065 |
| Nr-ahr | 0.731 |
| Nr-aromatase | 0.964 |
| Nr-er | 0.241 |
| Nr-er-lbd | 0.513 |
| Nr-ppar-gamma | 0.984 |
| Sr-are | 0.924 |
| Sr-atad5 | 0.028 |
| Sr-hse | 0.397 |
| Sr-mmp | 0.828 |
| Sr-p53 | 0.912 |
| Vol | 347.446 |
| Dense | 0.993 |
| Flex | 22 |
| Nstereo | 0.182 |
| 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 | 0.519 |
| Fsp3 | 2.38 |
| Mce-18 | 0.158 |
| Natural product-likeness | 20 |
| Alarm nmr | -2.032 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |