| General Information | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000028898495 |
| Molecular Weight (Da) | 626 |
| SMILES | COCCOc1ccc(S(=O)(=O)c2ccc([C@H](C)NS(=O)(=O)C(F)(F)F)cc2)c(S(=O)(=O)c2ccccc2F)c1 |
| Molecular Formula | C24F4N1O8S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000028898495 |
| Molar Refractivity | 138.264 |
| HBA | 8 |
| HBD | 1 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 40 |
| LogP | 5.525 |
| Activity (Ki) in nM | 2.5119 |
| Polar Surface Area (PSA) | 158.05 |
| Pharmacokinetic Properties | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000028898495 |
| 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 | + |
| Oatp2b1 inhibitor | - |
| Oatp1b1 inhibitor | + |
| Oatp1b3 inhibitor | + |
| Mate1 inhibitor | - |
| Oct2 inhibitor | - |
| Bsep inhibitor | + |
| 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 | 0.828 |
| Pharmacokinetic Properties | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 2.67 |
| Xlogp3 | 3.95 |
| Wlogp | 8.62 |
| Mlogp | 2.79 |
| Silicos-it log p | 3.38 |
| Consensus log p | 4.28 |
| Esol log s | -5.75 |
| Esol solubility (mg/ml) | 0.00112 |
| Esol solubility (mol/l) | 0.00000178 |
| Esol class | Moderately |
| Ali log s | -6.97 |
| Ali solubility (mg/ml) | 0.0000672 |
| Ali solubility (mol/l) | 0.0000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.2 |
| Silicos-it solubility (mg/ml) | 0.00000039 |
| Silicos-it solubility (mol/l) | 6.30E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.31 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 2 |
| 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 | 4.42 |
| Pharmacokinetic Properties | |
|---|---|
| Logs | -4.749 |
| Logd | 3.146 |
| Logp | 4.538 |
| F (20%) | 0.092 |
| F (30%) | 0.072 |
| Mdck | - |
| Ppb | 98.06% |
| Vdss | 0.253 |
| Fu | 1.52% |
| Cyp1a2-inh | 0.076 |
| Cyp1a2-sub | 0.446 |
| Cyp2c19-inh | 0.425 |
| Cyp2c19-sub | 0.912 |
| Cl | 1.41 |
| T12 | 0.013 |
| H-ht | 0.957 |
| Dili | 0.999 |
| Roa | 0.031 |
| Fdamdd | 0.987 |
| Skinsen | 0.034 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.059 |
| Bcf | 0.275 |
| Igc50 | 3.2 |
| Lc50 | 3.807 |
| Lc50dm | 5.188 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.033 |
| Nr-ahr | 0.077 |
| Nr-aromatase | 0.51 |
| Nr-er | 0.358 |
| Nr-er-lbd | 0.094 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.762 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.761 |
| Sr-p53 | 0.005 |
| Vol | 535.378 |
| Dense | 1.167 |
| Flex | 0.5 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.25 |
| Synth | 3.229 |
| Fsp3 | 0.25 |
| Mce-18 | 58 |
| Natural product-likeness | -1.273 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |