| General Information | |
|---|---|
| ZINC ID | ZINC000205091774 |
| Molecular Weight (Da) | 400 |
| SMILES | Fc1ccccc1CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1 |
| Molecular Formula | C23F1N4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.587 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 6.161 |
| Activity (Ki) in nM | 275.423 |
| Polar Surface Area (PSA) | 68.9 |
| 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 | 1.18140673 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 25 |
| Fraction csp3 | 0.09 |
| Ilogp | 3.99 |
| Xlogp3 | 5.07 |
| Wlogp | 5.73 |
| Mlogp | 4.91 |
| Silicos-it log p | 5.14 |
| Consensus log p | 4.97 |
| Esol log s | -5.82 |
| Esol solubility (mg/ml) | 0.000599 |
| Esol solubility (mol/l) | 0.0000015 |
| Esol class | Moderately |
| Ali log s | -6.26 |
| Ali solubility (mg/ml) | 0.00022 |
| Ali solubility (mol/l) | 0.00000055 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.17 |
| Silicos-it solubility (mg/ml) | 0.00000027 |
| Silicos-it solubility (mol/l) | 6.75E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.14 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.606 |
| Logd | 4.599 |
| Logp | 5.704 |
| F (20%) | 0.738 |
| F (30%) | 0.027 |
| Mdck | - |
| Ppb | 99.75% |
| Vdss | 1.01 |
| Fu | 1.44% |
| Cyp1a2-inh | 0.932 |
| Cyp1a2-sub | 0.156 |
| Cyp2c19-inh | 0.924 |
| Cyp2c19-sub | 0.05 |
| Cl | 6.656 |
| T12 | 0.023 |
| H-ht | 0.644 |
| Dili | 0.954 |
| Roa | 0.012 |
| Fdamdd | 0.788 |
| Skinsen | 0.831 |
| Ec | 0.003 |
| Ei | 0.109 |
| Respiratory | 0.395 |
| Bcf | 1.893 |
| Igc50 | 4.92 |
| Lc50 | 6.318 |
| Lc50dm | 6.643 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.079 |
| Nr-ahr | 0.283 |
| Nr-aromatase | 0.946 |
| Nr-er | 0.582 |
| Nr-er-lbd | 0.085 |
| Nr-ppar-gamma | 0.983 |
| Sr-are | 0.915 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.111 |
| Sr-mmp | 0.848 |
| Sr-p53 | 0.574 |
| Vol | 400.508 |
| Dense | 0.999 |
| Flex | 0.185 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.368 |
| Synth | 2.186 |
| Fsp3 | 0.087 |
| Mce-18 | 24 |
| Natural product-likeness | -1.841 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |