| General Information | |
|---|---|
| ZINC ID | ZINC000205099293 |
| Molecular Weight (Da) | 373 |
| SMILES | CCCCn1c2ccccc2c2nnc(SCc3ccccc3C#N)nc21 |
| Molecular Formula | C21N5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.369 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 5.58 |
| Activity (Ki) in nM | 107.152 |
| 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 | 1.04430854 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.88 |
| Xlogp3 | 4.28 |
| Wlogp | 4.79 |
| Mlogp | 3.41 |
| Silicos-it log p | 4.48 |
| Consensus log p | 4.17 |
| Esol log s | -4.98 |
| Esol solubility (mg/ml) | 3.94E-03 |
| Esol solubility (mol/l) | 1.06E-05 |
| Esol class | Moderately |
| Ali log s | -5.94 |
| Ali solubility (mg/ml) | 4.30E-04 |
| Ali solubility (mol/l) | 1.15E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.68 |
| Silicos-it solubility (mg/ml) | 7.80E-06 |
| Silicos-it solubility (mol/l) | 2.09E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.54 |
| 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 | 3.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.379 |
| Logd | 4.369 |
| Logp | 5.212 |
| F (20%) | 0.006 |
| F (30%) | 0.002 |
| Mdck | 2.58E-05 |
| Ppb | 0.9897 |
| Vdss | 0.497 |
| Fu | 0.0131 |
| Cyp1a2-inh | 0.945 |
| Cyp1a2-sub | 0.263 |
| Cyp2c19-inh | 0.921 |
| Cyp2c19-sub | 0.067 |
| Cl | 7.384 |
| T12 | 0.047 |
| H-ht | 0.923 |
| Dili | 0.968 |
| Roa | 0.045 |
| Fdamdd | 0.8 |
| Skinsen | 0.886 |
| Ec | 0.003 |
| Ei | 0.351 |
| Respiratory | 0.631 |
| Bcf | 1.691 |
| Igc50 | 4.873 |
| Lc50 | 6.329 |
| Lc50dm | 5.362 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.034 |
| Nr-ahr | 0.38 |
| Nr-aromatase | 0.956 |
| Nr-er | 0.476 |
| Nr-er-lbd | 0.575 |
| Nr-ppar-gamma | 0.981 |
| Sr-are | 0.917 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.339 |
| Sr-mmp | 0.865 |
| Sr-p53 | 0.904 |
| Vol | 382.038 |
| Dense | 0.977 |
| Flex | 22 |
| Nstereo | 0.273 |
| 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 | 0.448 |
| Fsp3 | 2.41 |
| Mce-18 | 0.238 |
| Natural product-likeness | 20 |
| Alarm nmr | -1.935 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |