| General Information | |
|---|---|
| ZINC ID | ZINC000299822574 |
| Molecular Weight (Da) | 393 |
| SMILES | Cc1ccc(Cn2nc(C(=O)NN3CCCC3)c3c2-c2c(C)csc2C3)cc1 |
| Molecular Formula | C22N4O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.366 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 4.174 |
| Activity (Ki) in nM | 512.861 |
| Polar Surface Area (PSA) | 78.4 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.95151066 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.36 |
| Ilogp | 3.73 |
| Xlogp3 | 4.27 |
| Wlogp | 3.54 |
| Mlogp | 3.41 |
| Silicos-it log p | 4.87 |
| Consensus log p | 3.96 |
| Esol log s | -5.06 |
| Esol solubility (mg/ml) | 0.00345 |
| Esol solubility (mol/l) | 0.00000878 |
| Esol class | Moderately |
| Ali log s | -5.63 |
| Ali solubility (mg/ml) | 0.000923 |
| Ali solubility (mol/l) | 0.00000235 |
| Ali class | Moderately |
| Silicos-it logsw | -6.54 |
| Silicos-it solubility (mg/ml) | 0.000113 |
| Silicos-it solubility (mol/l) | 0.00000028 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.66 |
| 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 | 3.78 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.919 |
| Logd | 3.813 |
| Logp | 3.7 |
| F (20%) | 0.004 |
| F (30%) | 0.002 |
| Mdck | 2.66E-05 |
| Ppb | 0.9771 |
| Vdss | 1.556 |
| Fu | 0.0214 |
| Cyp1a2-inh | 0.095 |
| Cyp1a2-sub | 0.576 |
| Cyp2c19-inh | 0.745 |
| Cyp2c19-sub | 0.872 |
| Cl | 10.887 |
| T12 | 0.034 |
| H-ht | 0.925 |
| Dili | 0.858 |
| Roa | 0.346 |
| Fdamdd | 0.521 |
| Skinsen | 0.049 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.924 |
| Bcf | 1.118 |
| Igc50 | 3.487 |
| Lc50 | 5.57 |
| Lc50dm | 4.446 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.786 |
| Nr-aromatase | 0.909 |
| Nr-er | 0.378 |
| Nr-er-lbd | 0.503 |
| Nr-ppar-gamma | 0.737 |
| Sr-are | 0.442 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.146 |
| Sr-mmp | 0.625 |
| Sr-p53 | 0.751 |
| Vol | 396.48 |
| Dense | 0.989 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.573 |
| Synth | 2.873 |
| Fsp3 | 0.364 |
| Mce-18 | 60.667 |
| Natural product-likeness | -1.545 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |