| General Information | |
|---|---|
| ZINC ID | ZINC000064539374 |
| Molecular Weight (Da) | 626 |
| SMILES | CC(C)[C@]1(CNS(=O)(=O)C(F)(F)F)CCCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)C1 |
| Molecular Formula | C24F4N3O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 138.943 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 40 |
| LogP | 5.904 |
| Activity (Ki) in nM | 77.625 |
| Polar Surface Area (PSA) | 147.76 |
| 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 | 0.93400555 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.42 |
| Ilogp | 3.17 |
| Xlogp3 | 5.06 |
| Wlogp | 8.43 |
| Mlogp | 3.01 |
| Silicos-it log p | 1.9 |
| Consensus log p | 4.31 |
| Esol log s | -6.59 |
| Esol solubility (mg/ml) | 1.61E-04 |
| Esol solubility (mol/l) | 2.57E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.9 |
| Ali solubility (mg/ml) | 7.79E-06 |
| Ali solubility (mol/l) | 1.24E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.57 |
| Silicos-it solubility (mg/ml) | 1.68E-05 |
| Silicos-it solubility (mol/l) | 2.68E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.52 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| Muegge number of violations | 3 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.75 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.444 |
| Logd | 4.129 |
| Logp | 5.139 |
| F (20%) | 0.271 |
| F (30%) | 0.045 |
| Mdck | 3.94E-05 |
| Ppb | 0.9736 |
| Vdss | 0.471 |
| Fu | 0.0424 |
| Cyp1a2-inh | 0.188 |
| Cyp1a2-sub | 0.38 |
| Cyp2c19-inh | 0.678 |
| Cyp2c19-sub | 0.665 |
| Cl | 4.22 |
| T12 | 0.022 |
| H-ht | 0.981 |
| Dili | 0.991 |
| Roa | 0.051 |
| Fdamdd | 0.981 |
| Skinsen | 0.018 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.759 |
| Bcf | 1.017 |
| Igc50 | 3.4 |
| Lc50 | 4.395 |
| Lc50dm | 5.276 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.025 |
| Nr-ahr | 0.139 |
| Nr-aromatase | 0.801 |
| Nr-er | 0.09 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.022 |
| Sr-are | 0.798 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.892 |
| Sr-p53 | 0.038 |
| Vol | 536.508 |
| Dense | 1.165 |
| Flex | 28 |
| Nstereo | 0.321 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 2 |
| Synth | 0.379 |
| Fsp3 | 3.703 |
| Mce-18 | 0.417 |
| Natural product-likeness | 115.294 |
| Alarm nmr | -0.734 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |