| General Information | |
|---|---|
| ZINC ID | ZINC000049756984 |
| Molecular Weight (Da) | 692 |
| SMILES | C=CCOC(=O)NCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)CC1 |
| Molecular Formula | C24Cl1F4N3O8S3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 149.349 |
| HBA | 8 |
| HBD | 2 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 43 |
| LogP | 4.958 |
| Activity (Ki) in nM | 2454.709 |
| Polar Surface Area (PSA) | 181.16 |
| 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 | 0.91222667 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.38 |
| Ilogp | 3 |
| Xlogp3 | 3.87 |
| Wlogp | 7.98 |
| Mlogp | 2.08 |
| Silicos-it log p | 2.42 |
| Consensus log p | 3.87 |
| Esol log s | -5.85 |
| Esol solubility (mg/ml) | 9.74E-04 |
| Esol solubility (mol/l) | 1.41E-06 |
| Esol class | Moderately |
| Ali log s | -7.37 |
| Ali solubility (mg/ml) | 2.94E-05 |
| Ali solubility (mol/l) | 4.25E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.21 |
| Silicos-it solubility (mg/ml) | 4.31E-06 |
| Silicos-it solubility (mol/l) | 6.22E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.77 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 2 |
| Egan number of violations | 2 |
| Muegge number of violations | 3 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.32 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.28 |
| Logd | 3.195 |
| Logp | 4.385 |
| F (20%) | 0.109 |
| F (30%) | 0.003 |
| Mdck | 4.79E-05 |
| Ppb | 0.9757 |
| Vdss | 0.46 |
| Fu | 0.0195 |
| Cyp1a2-inh | 0.204 |
| Cyp1a2-sub | 0.323 |
| Cyp2c19-inh | 0.733 |
| Cyp2c19-sub | 0.473 |
| Cl | 2.642 |
| T12 | 0.014 |
| H-ht | 0.984 |
| Dili | 0.993 |
| Roa | 0.082 |
| Fdamdd | 0.984 |
| Skinsen | 0.023 |
| Ec | 0.003 |
| Ei | 0.005 |
| Respiratory | 0.918 |
| Bcf | 0.169 |
| Igc50 | 2.984 |
| Lc50 | 4.388 |
| Lc50dm | 5.338 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.081 |
| Nr-aromatase | 0.029 |
| Nr-er | 0.179 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.806 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.409 |
| Sr-p53 | 0.007 |
| Vol | 575.22 |
| Dense | 1.201 |
| Flex | 26 |
| Nstereo | 0.538 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 2 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 3 |
| Synth | 0.268 |
| Fsp3 | 3.277 |
| Mce-18 | 0.375 |
| Natural product-likeness | 71.394 |
| Alarm nmr | -1.301 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |