| General Information | |
|---|---|
| ZINC ID | ZINC000095562573 |
| Molecular Weight (Da) | 454 |
| SMILES | O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCOC2)c1ccccc1OC(F)(F)F |
| Molecular Formula | C21F3N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.307 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 4.999 |
| Activity (Ki) in nM | 9.55 |
| Polar Surface Area (PSA) | 96.11 |
| 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 | 0.92573821 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.15 |
| Xlogp3 | 4.53 |
| Wlogp | 5.13 |
| Mlogp | 2.41 |
| Silicos-it log p | 5.06 |
| Consensus log p | 4.06 |
| Esol log s | -5.31 |
| Esol solubility (mg/ml) | 0.00221 |
| Esol solubility (mol/l) | 0.00000487 |
| Esol class | Moderately |
| Ali log s | -6.27 |
| Ali solubility (mg/ml) | 0.000244 |
| Ali solubility (mol/l) | 0.00000053 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.92 |
| Silicos-it solubility (mg/ml) | 0.00054 |
| Silicos-it solubility (mol/l) | 0.00000119 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.86 |
| 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 | 3.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.264 |
| Logd | 3.762 |
| Logp | 4.826 |
| F (20%) | 0.011 |
| F (30%) | 0.011 |
| Mdck | 2.33E-05 |
| Ppb | 0.9826 |
| Vdss | 1.392 |
| Fu | 0.0106 |
| Cyp1a2-inh | 0.409 |
| Cyp1a2-sub | 0.889 |
| Cyp2c19-inh | 0.876 |
| Cyp2c19-sub | 0.223 |
| Cl | 3.917 |
| T12 | 0.045 |
| H-ht | 0.993 |
| Dili | 0.957 |
| Roa | 0.918 |
| Fdamdd | 0.317 |
| Skinsen | 0.116 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.242 |
| Bcf | 1.11 |
| Igc50 | 3.55 |
| Lc50 | 4.82 |
| Lc50dm | 4.312 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.38 |
| Nr-ahr | 0.942 |
| Nr-aromatase | 0.879 |
| Nr-er | 0.316 |
| Nr-er-lbd | 0.562 |
| Nr-ppar-gamma | 0.96 |
| Sr-are | 0.476 |
| Sr-atad5 | 0.18 |
| Sr-hse | 0.019 |
| Sr-mmp | 0.604 |
| Sr-p53 | 0.633 |
| Vol | 412.957 |
| Dense | 1.1 |
| Flex | 0.292 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 0.734 |
| Synth | 2.55 |
| Fsp3 | 0.429 |
| Mce-18 | 60.8 |
| Natural product-likeness | -1.737 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |