| General Information | |
|---|---|
| ZINC ID | ZINC000040973712 |
| Molecular Weight (Da) | 423 |
| SMILES | Fc1ccc(-c2noc(CCCNc3nc4ccc(Cl)cc4s3)n2)c(Cl)c1 |
| Molecular Formula | C18Cl2F1N4O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.374 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 5.399 |
| Activity (Ki) in nM | 3311.31 |
| Polar Surface Area (PSA) | 92.08 |
| 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 | 1.061 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 20 |
| Fraction csp3 | 0.17 |
| Ilogp | 4.05 |
| Xlogp3 | 6.28 |
| Wlogp | 6.07 |
| Mlogp | 4.58 |
| Silicos-it log p | 6.46 |
| Consensus log p | 5.49 |
| Esol log s | -6.57 |
| Esol solubility (mg/ml) | 0.000113 |
| Esol solubility (mol/l) | 0.00000026 |
| Esol class | Poorly sol |
| Ali log s | -8 |
| Ali solubility (mg/ml) | 0.00000422 |
| Ali solubility (mol/l) | 9.96E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.15 |
| Silicos-it solubility (mg/ml) | 0.00000029 |
| Silicos-it solubility (mol/l) | 7.06E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.42 |
| 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 | 3.38 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.167 |
| Logd | 4.442 |
| Logp | 5.225 |
| F (20%) | 0.001 |
| F (30%) | 0.116 |
| Mdck | - |
| Ppb | 99.74% |
| Vdss | 2.458 |
| Fu | 1.00% |
| Cyp1a2-inh | 0.978 |
| Cyp1a2-sub | 0.471 |
| Cyp2c19-inh | 0.893 |
| Cyp2c19-sub | 0.054 |
| Cl | 2.657 |
| T12 | 0.025 |
| H-ht | 0.985 |
| Dili | 0.984 |
| Roa | 0.722 |
| Fdamdd | 0.925 |
| Skinsen | 0.121 |
| Ec | 0.003 |
| Ei | 0.025 |
| Respiratory | 0.963 |
| Bcf | 2.01 |
| Igc50 | 4.599 |
| Lc50 | 4.928 |
| Lc50dm | 5.897 |
| Nr-ar | 0.702 |
| Nr-ar-lbd | 0.057 |
| Nr-ahr | 0.978 |
| Nr-aromatase | 0.301 |
| Nr-er | 0.706 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.287 |
| Sr-are | 0.932 |
| Sr-atad5 | 0.907 |
| Sr-hse | 0.033 |
| Sr-mmp | 0.726 |
| Sr-p53 | 0.704 |
| Vol | 369.706 |
| Dense | 1.142 |
| Flex | 0.227 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.446 |
| Synth | 2.858 |
| Fsp3 | 0.167 |
| Mce-18 | 21 |
| Natural product-likeness | -2.306 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |