| General Information | |
|---|---|
| ZINC ID | ZINC000095561863 |
| Molecular Weight (Da) | 438 |
| SMILES | O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1ccccc1OC(F)F |
| Molecular Formula | C20F2N2O5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.136 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 2.455 |
| Activity (Ki) in nM | 489.779 |
| Polar Surface Area (PSA) | 105.34 |
| 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 | 0.98988747 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.4 |
| Ilogp | 2.77 |
| Xlogp3 | 3.05 |
| Wlogp | 3.26 |
| Mlogp | 1.28 |
| Silicos-it log p | 4.29 |
| Consensus log p | 2.93 |
| Esol log s | -4.29 |
| Esol solubility (mg/ml) | 2.25E-02 |
| Esol solubility (mol/l) | 5.14E-05 |
| Esol class | Moderately |
| Ali log s | -4.93 |
| Ali solubility (mg/ml) | 5.17E-03 |
| Ali solubility (mol/l) | 1.18E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.12 |
| Silicos-it solubility (mg/ml) | 3.30E-03 |
| Silicos-it solubility (mol/l) | 7.53E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.81 |
| 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 | 3.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.67 |
| Logd | 2.889 |
| Logp | 2.443 |
| F (20%) | 0.105 |
| F (30%) | 0.016 |
| Mdck | 3.13E-05 |
| Ppb | 0.9581 |
| Vdss | 0.883 |
| Fu | 0.0416 |
| Cyp1a2-inh | 0.81 |
| Cyp1a2-sub | 0.587 |
| Cyp2c19-inh | 0.711 |
| Cyp2c19-sub | 0.29 |
| Cl | 3.193 |
| T12 | 0.117 |
| H-ht | 0.977 |
| Dili | 0.969 |
| Roa | 0.562 |
| Fdamdd | 0.187 |
| Skinsen | 0.114 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.059 |
| Bcf | 0.879 |
| Igc50 | 2.742 |
| Lc50 | 3.224 |
| Lc50dm | 3.671 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.079 |
| Nr-ahr | 0.633 |
| Nr-aromatase | 0.027 |
| Nr-er | 0.02 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.177 |
| Sr-are | 0.371 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.209 |
| Sr-p53 | 0.015 |
| Vol | 398.384 |
| Dense | 1.1 |
| Flex | 24 |
| Nstereo | 0.292 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.776 |
| Fsp3 | 2.569 |
| Mce-18 | 0.4 |
| Natural product-likeness | 55 |
| Alarm nmr | -2.172 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Rejected |