| General Information | |
|---|---|
| ZINC ID | ZINC000095563317 |
| Molecular Weight (Da) | 456 |
| SMILES | O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCOC2)c1c(F)cccc1C(F)(F)F |
| Molecular Formula | C21F4N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.923 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 4.027 |
| Activity (Ki) in nM | 1000 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.9905321 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.43 |
| Ilogp | 2.76 |
| Xlogp3 | 4.33 |
| Wlogp | 5.71 |
| Mlogp | 3.33 |
| Silicos-it log p | 5.94 |
| Consensus log p | 4.41 |
| Esol log s | -5.26 |
| Esol solubility (mg/ml) | 0.00248 |
| Esol solubility (mol/l) | 0.00000544 |
| Esol class | Moderately |
| Ali log s | -5.87 |
| Ali solubility (mg/ml) | 0.000617 |
| Ali solubility (mol/l) | 0.00000135 |
| Ali class | Moderately |
| Silicos-it logsw | -6.46 |
| Silicos-it solubility (mg/ml) | 0.000158 |
| Silicos-it solubility (mol/l) | 0.00000034 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.01 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.012 |
| Logd | 3.506 |
| Logp | 4.042 |
| F (20%) | 0.01 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 97.86% |
| Vdss | 1.775 |
| Fu | 1.41% |
| Cyp1a2-inh | 0.372 |
| Cyp1a2-sub | 0.773 |
| Cyp2c19-inh | 0.916 |
| Cyp2c19-sub | 0.285 |
| Cl | 3.282 |
| T12 | 0.011 |
| H-ht | 0.988 |
| Dili | 0.915 |
| Roa | 0.93 |
| Fdamdd | 0.857 |
| Skinsen | 0.179 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.502 |
| Bcf | 1.007 |
| Igc50 | 3.833 |
| Lc50 | 5.098 |
| Lc50dm | 6.266 |
| Nr-ar | 0.226 |
| Nr-ar-lbd | 0.568 |
| Nr-ahr | 0.905 |
| Nr-aromatase | 0.713 |
| Nr-er | 0.391 |
| Nr-er-lbd | 0.44 |
| Nr-ppar-gamma | 0.964 |
| Sr-are | 0.587 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.017 |
| Sr-mmp | 0.685 |
| Sr-p53 | 0.38 |
| Vol | 410.235 |
| Dense | 1.112 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.672 |
| Synth | 2.649 |
| Fsp3 | 0.429 |
| Mce-18 | 63.333 |
| Natural product-likeness | -1.907 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |