| General Information | |
|---|---|
| ZINC ID | ZINC000040875260 |
| Molecular Weight (Da) | 372 |
| SMILES | CC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(F)cc1 |
| Molecular Formula | C19F1N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 95.737 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 3.18 |
| Activity (Ki) in nM | 2754.23 |
| Polar Surface Area (PSA) | 84.51 |
| 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 | 1.187 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.16 |
| Ilogp | 1.99 |
| Xlogp3 | 4.13 |
| Wlogp | 4.88 |
| Mlogp | 2.67 |
| Silicos-it log p | 3.14 |
| Consensus log p | 3.36 |
| Esol log s | -4.88 |
| Esol solubility (mg/ml) | 0.00495 |
| Esol solubility (mol/l) | 0.0000133 |
| Esol class | Moderately |
| Ali log s | -5.61 |
| Ali solubility (mg/ml) | 0.000911 |
| Ali solubility (mol/l) | 0.00000245 |
| Ali class | Moderately |
| Silicos-it logsw | -7.19 |
| Silicos-it solubility (mg/ml) | 0.000024 |
| Silicos-it solubility (mol/l) | 6.46E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.64 |
| 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 | 2.75 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.424 |
| Logd | 2.842 |
| Logp | 3.039 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 96.37% |
| Vdss | 0.384 |
| Fu | 4.23% |
| Cyp1a2-inh | 0.409 |
| Cyp1a2-sub | 0.729 |
| Cyp2c19-inh | 0.897 |
| Cyp2c19-sub | 0.743 |
| Cl | 1.869 |
| T12 | 0.066 |
| H-ht | 0.866 |
| Dili | 0.981 |
| Roa | 0.437 |
| Fdamdd | 0.899 |
| Skinsen | 0.1 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.032 |
| Bcf | 0.746 |
| Igc50 | 3.222 |
| Lc50 | 3.907 |
| Lc50dm | 5.082 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.833 |
| Nr-aromatase | 0.336 |
| Nr-er | 0.216 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.033 |
| Sr-are | 0.541 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.546 |
| Sr-p53 | 0.023 |
| Vol | 360.723 |
| Dense | 1.032 |
| 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 | 2 |
| Qed | 0.711 |
| Synth | 2.19 |
| Fsp3 | 0.158 |
| Mce-18 | 21 |
| Natural product-likeness | -1.557 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |