| General Information | |
|---|---|
| ZINC ID | ZINC000299831717 |
| Molecular Weight (Da) | 409 |
| SMILES | Cc1ccc(Cn2nc(C(=O)NN3CCOCC3)c3c2-c2c(C)csc2C3)cc1 |
| Molecular Formula | C22N4O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.9 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 3.401 |
| Activity (Ki) in nM | 1778.279 |
| Polar Surface Area (PSA) | 87.63 |
| 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 | 0.89992541 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.36 |
| Ilogp | 3.11 |
| Xlogp3 | 3.4 |
| Wlogp | 2.78 |
| Mlogp | 2.6 |
| Silicos-it log p | 4.46 |
| Consensus log p | 3.27 |
| Esol log s | -4.59 |
| Esol solubility (mg/ml) | 0.0104 |
| Esol solubility (mol/l) | 0.0000255 |
| Esol class | Moderately |
| Ali log s | -4.92 |
| Ali solubility (mg/ml) | 0.00492 |
| Ali solubility (mol/l) | 0.000012 |
| Ali class | Moderately |
| Silicos-it logsw | -6.26 |
| Silicos-it solubility (mg/ml) | 0.000222 |
| Silicos-it solubility (mol/l) | 0.00000054 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.38 |
| 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 | 1 |
| Synthetic accessibility | 3.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.59 |
| Logd | 3.346 |
| Logp | 2.944 |
| F (20%) | 0.011 |
| F (30%) | 0.007 |
| Mdck | 3.15E-05 |
| Ppb | 0.9751 |
| Vdss | 0.895 |
| Fu | 0.0241 |
| Cyp1a2-inh | 0.067 |
| Cyp1a2-sub | 0.207 |
| Cyp2c19-inh | 0.808 |
| Cyp2c19-sub | 0.879 |
| Cl | 11.132 |
| T12 | 0.051 |
| H-ht | 0.914 |
| Dili | 0.928 |
| Roa | 0.204 |
| Fdamdd | 0.053 |
| Skinsen | 0.052 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.57 |
| Bcf | 0.871 |
| Igc50 | 2.969 |
| Lc50 | 4.822 |
| Lc50dm | 3.929 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.026 |
| Nr-ahr | 0.69 |
| Nr-aromatase | 0.875 |
| Nr-er | 0.617 |
| Nr-er-lbd | 0.646 |
| Nr-ppar-gamma | 0.777 |
| Sr-are | 0.413 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.055 |
| Sr-mmp | 0.416 |
| Sr-p53 | 0.787 |
| Vol | 405.271 |
| Dense | 1.007 |
| Flex | 0.192 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.564 |
| Synth | 2.923 |
| Fsp3 | 0.364 |
| Mce-18 | 60.667 |
| Natural product-likeness | -1.675 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |