| General Information | |
|---|---|
| ZINC ID | ZINC000028898516 |
| Molecular Weight (Da) | 592 |
| SMILES | C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(C3CC3)cc2S(=O)(=O)c2ccccc2F)cc1 |
| Molecular Formula | C24F4N1O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.146 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 38 |
| LogP | 6.495 |
| Activity (Ki) in nM | 1.4125 |
| Polar Surface Area (PSA) | 139.59 |
| 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 | 0.943 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 2.74 |
| Xlogp3 | 5.04 |
| Wlogp | 9.4 |
| Mlogp | 3.69 |
| Silicos-it log p | 3.88 |
| Consensus log p | 4.95 |
| Esol log s | -6.44 |
| Esol solubility (mg/ml) | 0.000215 |
| Esol solubility (mol/l) | 0.00000036 |
| Esol class | Poorly sol |
| Ali log s | -7.71 |
| Ali solubility (mg/ml) | 0.0000115 |
| Ali solubility (mol/l) | 1.94E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.17 |
| Silicos-it solubility (mg/ml) | 0.0000004 |
| Silicos-it solubility (mol/l) | 6.79E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.33 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 2 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.171 |
| Logd | 3.459 |
| Logp | 5.629 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 98.14% |
| Vdss | 0.388 |
| Fu | 0.86% |
| Cyp1a2-inh | 0.083 |
| Cyp1a2-sub | 0.554 |
| Cyp2c19-inh | 0.687 |
| Cyp2c19-sub | 0.932 |
| Cl | 1.176 |
| T12 | 0.006 |
| H-ht | 0.935 |
| Dili | 0.998 |
| Roa | 0.217 |
| Fdamdd | 0.996 |
| Skinsen | 0.03 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.178 |
| Bcf | 0.296 |
| Igc50 | 4.225 |
| Lc50 | 3.884 |
| Lc50dm | 5.323 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.048 |
| Nr-aromatase | 0.27 |
| Nr-er | 0.312 |
| Nr-er-lbd | 0.04 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.709 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.003 |
| Sr-mmp | 0.808 |
| Sr-p53 | 0.003 |
| Vol | 509.242 |
| Dense | 1.161 |
| Flex | 0.333 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.374 |
| Synth | 3.226 |
| Fsp3 | 0.25 |
| Mce-18 | 105.6 |
| Natural product-likeness | -1.019 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |