| General Information | |
|---|---|
| ZINC ID | ZINC000073197166 |
| Molecular Weight (Da) | 474 |
| SMILES | CC(C)(C)c1nc2cc(S(=O)(=O)CCCC(F)(F)F)ccc2n1CC1CCN(C=O)CC1 |
| Molecular Formula | C22F3N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.101 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 4.818 |
| Activity (Ki) in nM | 2.399 |
| Polar Surface Area (PSA) | 80.65 |
| 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 | 0.80188477 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.64 |
| Ilogp | 2.92 |
| Xlogp3 | 4.4 |
| Wlogp | 6.28 |
| Mlogp | 3.53 |
| Silicos-it log p | 4.04 |
| Consensus log p | 4.23 |
| Esol log s | -5.16 |
| Esol solubility (mg/ml) | 0.00326 |
| Esol solubility (mol/l) | 0.00000688 |
| Esol class | Moderately |
| Ali log s | -5.81 |
| Ali solubility (mg/ml) | 0.000732 |
| Ali solubility (mol/l) | 0.00000155 |
| Ali class | Moderately |
| Silicos-it logsw | -6.02 |
| Silicos-it solubility (mg/ml) | 0.000452 |
| Silicos-it solubility (mol/l) | 0.00000095 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.06 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.892 |
| Logd | 2.907 |
| Logp | 2.984 |
| F (20%) | 0.005 |
| F (30%) | 0.191 |
| Mdck | 1.24E-05 |
| Ppb | 0.6914 |
| Vdss | 2.12 |
| Fu | 0.3511 |
| Cyp1a2-inh | 0.126 |
| Cyp1a2-sub | 0.933 |
| Cyp2c19-inh | 0.752 |
| Cyp2c19-sub | 0.69 |
| Cl | 4.05 |
| T12 | 0.029 |
| H-ht | 0.927 |
| Dili | 0.524 |
| Roa | 0.816 |
| Fdamdd | 0.932 |
| Skinsen | 0.094 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.897 |
| Bcf | 1.152 |
| Igc50 | 3.576 |
| Lc50 | 5.103 |
| Lc50dm | 5.435 |
| Nr-ar | 0.035 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.04 |
| Nr-aromatase | 0.293 |
| Nr-er | 0.222 |
| Nr-er-lbd | 0.061 |
| Nr-ppar-gamma | 0.047 |
| Sr-are | 0.541 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.031 |
| Sr-mmp | 0.297 |
| Sr-p53 | 0.069 |
| Vol | 446.289 |
| Dense | 1.06 |
| Flex | 0.474 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 3 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 4 |
| Qed | 0.562 |
| Synth | 2.979 |
| Fsp3 | 0.636 |
| Mce-18 | 56.944 |
| Natural product-likeness | -1.555 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |