| General Information | |
|---|---|
| ZINC ID | ZINC000014429812 |
| Molecular Weight (Da) | 426 |
| SMILES | Cc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1S(=O)(=O)N1CCCCC1 |
| Molecular Formula | C20F3N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.42 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 4.077 |
| Activity (Ki) in nM | 1.995 |
| Polar Surface Area (PSA) | 74.86 |
| 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 | 1.11325788 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.35 |
| Ilogp | 2.81 |
| Xlogp3 | 4 |
| Wlogp | 6.1 |
| Mlogp | 3.3 |
| Silicos-it log p | 3.58 |
| Consensus log p | 3.96 |
| Esol log s | -4.91 |
| Esol solubility (mg/ml) | 5.20E-03 |
| Esol solubility (mol/l) | 1.22E-05 |
| Esol class | Moderately |
| Ali log s | -5.27 |
| Ali solubility (mg/ml) | 2.27E-03 |
| Ali solubility (mol/l) | 5.32E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.74 |
| Silicos-it solubility (mg/ml) | 7.83E-05 |
| Silicos-it solubility (mol/l) | 1.84E-07 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.593 |
| Logd | 3.824 |
| Logp | 4.348 |
| F (20%) | 0.005 |
| F (30%) | 0.028 |
| Mdck | 1.59E-05 |
| Ppb | 0.9808 |
| Vdss | 1.024 |
| Fu | 0.0115 |
| Cyp1a2-inh | 0.372 |
| Cyp1a2-sub | 0.938 |
| Cyp2c19-inh | 0.869 |
| Cyp2c19-sub | 0.519 |
| Cl | 2.805 |
| T12 | 0.085 |
| H-ht | 0.878 |
| Dili | 0.983 |
| Roa | 0.442 |
| Fdamdd | 0.606 |
| Skinsen | 0.034 |
| Ec | 0.003 |
| Ei | 0.027 |
| Respiratory | 0.538 |
| Bcf | 1.141 |
| Igc50 | 4.461 |
| Lc50 | 5.499 |
| Lc50dm | 5.664 |
| Nr-ar | 0.04 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.657 |
| Nr-aromatase | 0.907 |
| Nr-er | 0.398 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.775 |
| Sr-are | 0.784 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.038 |
| Sr-mmp | 0.929 |
| Sr-p53 | 0.563 |
| Vol | 395.427 |
| Dense | 1.078 |
| Flex | 21 |
| Nstereo | 0.286 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.786 |
| Fsp3 | 2.047 |
| Mce-18 | 0.35 |
| Natural product-likeness | 52.148 |
| Alarm nmr | -2.162 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |