| General Information | |
|---|---|
| ZINC ID | ZINC000095559337 |
| Molecular Weight (Da) | 412 |
| SMILES | O=C(CN1CCCC1)Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)CCCC2 |
| Molecular Formula | C20F2N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.751 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 3.012 |
| Activity (Ki) in nM | 208.93 |
| Polar Surface Area (PSA) | 80.89 |
| 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 | 1.02295208 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.7 |
| Ilogp | 3.35 |
| Xlogp3 | 4.07 |
| Wlogp | 3.42 |
| Mlogp | 2.6 |
| Silicos-it log p | 4.63 |
| Consensus log p | 3.61 |
| Esol log s | -4.69 |
| Esol solubility (mg/ml) | 8.37E-03 |
| Esol solubility (mol/l) | 2.03E-05 |
| Esol class | Moderately |
| Ali log s | -5.47 |
| Ali solubility (mg/ml) | 1.38E-03 |
| Ali solubility (mol/l) | 3.36E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -4.76 |
| Silicos-it solubility (mg/ml) | 7.18E-03 |
| Silicos-it solubility (mol/l) | 1.75E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.92 |
| 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 | 2 |
| Synthetic accessibility | 3.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.206 |
| Logd | 3.033 |
| Logp | 3.435 |
| F (20%) | 0.983 |
| F (30%) | 0.829 |
| Mdck | 1.03E-05 |
| Ppb | 0.9432 |
| Vdss | 1.872 |
| Fu | 0.0728 |
| Cyp1a2-inh | 0.193 |
| Cyp1a2-sub | 0.946 |
| Cyp2c19-inh | 0.667 |
| Cyp2c19-sub | 0.773 |
| Cl | 4.576 |
| T12 | 0.048 |
| H-ht | 0.657 |
| Dili | 0.542 |
| Roa | 0.891 |
| Fdamdd | 0.843 |
| Skinsen | 0.665 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.947 |
| Bcf | 0.935 |
| Igc50 | 2.871 |
| Lc50 | 3.927 |
| Lc50dm | 4.259 |
| Nr-ar | 0.655 |
| Nr-ar-lbd | 0.568 |
| Nr-ahr | 0.848 |
| Nr-aromatase | 0.044 |
| Nr-er | 0.112 |
| Nr-er-lbd | 0.653 |
| Nr-ppar-gamma | 0.753 |
| Sr-are | 0.34 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.02 |
| Sr-mmp | 0.175 |
| Sr-p53 | 0.042 |
| Vol | 390.919 |
| Dense | 1.052 |
| Flex | 23 |
| Nstereo | 0.261 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.825 |
| Fsp3 | 2.524 |
| Mce-18 | 0.7 |
| Natural product-likeness | 63.588 |
| Alarm nmr | -2.144 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |