| General Information | |
|---|---|
| ZINC ID | ZINC000059276152 |
| Molecular Weight (Da) | 447 |
| SMILES | FC(F)(F)c1cnc(N2CCCN(c3nc4ccc(Cl)cc4s3)CC2)c(Cl)c1 |
| Molecular Formula | C18Cl2F3N4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.038 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 5.927 |
| Activity (Ki) in nM | 181.97 |
| Polar Surface Area (PSA) | 60.5 |
| 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 | 1.12291717 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.36 |
| Xlogp3 | 6.19 |
| Wlogp | 6.12 |
| Mlogp | 4.6 |
| Silicos-it log p | 5.6 |
| Consensus log p | 5.17 |
| Esol log s | -6.71 |
| Esol solubility (mg/ml) | 8.69E-05 |
| Esol solubility (mol/l) | 1.94E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.25 |
| Ali solubility (mg/ml) | 2.54E-05 |
| Ali solubility (mol/l) | 5.69E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.17 |
| Silicos-it solubility (mg/ml) | 3.01E-05 |
| Silicos-it solubility (mol/l) | 6.73E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.63 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.303 |
| Logd | 4.547 |
| Logp | 6.103 |
| F (20%) | 0.027 |
| F (30%) | 0.945 |
| Mdck | 9.46E-06 |
| Ppb | 0.9966 |
| Vdss | 3.313 |
| Fu | 0.0154 |
| Cyp1a2-inh | 0.443 |
| Cyp1a2-sub | 0.878 |
| Cyp2c19-inh | 0.868 |
| Cyp2c19-sub | 0.15 |
| Cl | 4.976 |
| T12 | 0.007 |
| H-ht | 0.873 |
| Dili | 0.933 |
| Roa | 0.92 |
| Fdamdd | 0.82 |
| Skinsen | 0.028 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.48 |
| Bcf | 1.259 |
| Igc50 | 4.797 |
| Lc50 | 6.253 |
| Lc50dm | 6.656 |
| Nr-ar | 0.037 |
| Nr-ar-lbd | 0.433 |
| Nr-ahr | 0.958 |
| Nr-aromatase | 0.841 |
| Nr-er | 0.804 |
| Nr-er-lbd | 0.081 |
| Nr-ppar-gamma | 0.918 |
| Sr-are | 0.931 |
| Sr-atad5 | 0.826 |
| Sr-hse | 0.538 |
| Sr-mmp | 0.769 |
| Sr-p53 | 0.957 |
| Vol | 378.324 |
| Dense | 1.179 |
| Flex | 23 |
| Nstereo | 0.13 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 2 |
| Synth | 0.502 |
| Fsp3 | 2.408 |
| Mce-18 | 0.333 |
| Natural product-likeness | 58 |
| Alarm nmr | -2.498 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |