| General Information | |
|---|---|
| ZINC ID | ZINC000095561033 |
| Molecular Weight (Da) | 492 |
| SMILES | O=C(Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)CCOC2)c1c(F)cccc1C(F)(F)F |
| Molecular Formula | C21F6N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.385 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 33 |
| LogP | 3.931 |
| Activity (Ki) in nM | 3.631 |
| Polar Surface Area (PSA) | 86.88 |
| 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 | 1.04441273 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.43 |
| Ilogp | 2.75 |
| Xlogp3 | 4.65 |
| Wlogp | 6.79 |
| Mlogp | 3.54 |
| Silicos-it log p | 6.37 |
| Consensus log p | 4.82 |
| Esol log s | -5.67 |
| Esol solubility (mg/ml) | 0.00104 |
| Esol solubility (mol/l) | 0.00000212 |
| Esol class | Moderately |
| Ali log s | -6.2 |
| Ali solubility (mg/ml) | 0.00031 |
| Ali solubility (mol/l) | 0.00000063 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.97 |
| Silicos-it solubility (mg/ml) | 0.0000526 |
| Silicos-it solubility (mol/l) | 0.0000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.879 |
| Logd | 3.452 |
| Logp | 3.664 |
| F (20%) | 0.012 |
| F (30%) | 0.003 |
| Mdck | 1.53E-05 |
| Ppb | 0.9781 |
| Vdss | 2.392 |
| Fu | 0.012 |
| Cyp1a2-inh | 0.227 |
| Cyp1a2-sub | 0.898 |
| Cyp2c19-inh | 0.847 |
| Cyp2c19-sub | 0.394 |
| Cl | 3.433 |
| T12 | 0.007 |
| H-ht | 0.991 |
| Dili | 0.941 |
| Roa | 0.974 |
| Fdamdd | 0.931 |
| Skinsen | 0.18 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.764 |
| Bcf | 0.998 |
| Igc50 | 3.632 |
| Lc50 | 5.35 |
| Lc50dm | 6.552 |
| Nr-ar | 0.541 |
| Nr-ar-lbd | 0.872 |
| Nr-ahr | 0.88 |
| Nr-aromatase | 0.705 |
| Nr-er | 0.359 |
| Nr-er-lbd | 0.617 |
| Nr-ppar-gamma | 0.964 |
| Sr-are | 0.616 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.573 |
| Sr-p53 | 0.44 |
| Vol | 422.37 |
| Dense | 1.165 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 3 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 1 |
| Qed | 0.607 |
| Synth | 2.942 |
| Fsp3 | 0.429 |
| Mce-18 | 70.933 |
| Natural product-likeness | -1.752 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Accepted |