| General Information | |
|---|---|
| ZINC ID | ZINC000028332540 |
| Molecular Weight (Da) | 582 |
| SMILES | CCCCS(=O)(=O)N[C@@H](C)c1ccc(S(=O)(=O)c2ccc(OC)cc2S(=O)(=O)c2ccc(OC)cc2)cc1 |
| Molecular Formula | C26N1O8S3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 146.23 |
| HBA | 8 |
| HBD | 1 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 38 |
| LogP | 4.627 |
| Activity (Ki) in nM | 1122.02 |
| Polar Surface Area (PSA) | 158.05 |
| 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 | 0.86389702 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.31 |
| Ilogp | 3.56 |
| Xlogp3 | 4.01 |
| Wlogp | 7.07 |
| Mlogp | 2.79 |
| Silicos-it log p | 3.29 |
| Consensus log p | 4.14 |
| Esol log s | -5.53 |
| Esol solubility (mg/ml) | 0.00171 |
| Esol solubility (mol/l) | 0.00000294 |
| Esol class | Moderately |
| Ali log s | -7.03 |
| Ali solubility (mg/ml) | 0.0000541 |
| Ali solubility (mol/l) | 0.00000009 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.27 |
| Silicos-it solubility (mg/ml) | 0.00000031 |
| Silicos-it solubility (mol/l) | 5.33E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 2 |
| Egan number of violations | 2 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.486 |
| Logd | 3.09 |
| Logp | 4.176 |
| F (20%) | 0.006 |
| F (30%) | 0.06 |
| Mdck | - |
| Ppb | 97.21% |
| Vdss | 0.28 |
| Fu | 1.54% |
| Cyp1a2-inh | 0.062 |
| Cyp1a2-sub | 0.809 |
| Cyp2c19-inh | 0.503 |
| Cyp2c19-sub | 0.948 |
| Cl | 1.595 |
| T12 | 0.027 |
| H-ht | 0.947 |
| Dili | 0.998 |
| Roa | 0.011 |
| Fdamdd | 0.985 |
| Skinsen | 0.019 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.001 |
| Bcf | 0.379 |
| Igc50 | 4.22 |
| Lc50 | 3.849 |
| Lc50dm | 4.736 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.108 |
| Nr-ahr | 0.054 |
| Nr-aromatase | 0.281 |
| Nr-er | 0.375 |
| Nr-er-lbd | 0.025 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.745 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.002 |
| Sr-mmp | 0.842 |
| Sr-p53 | 0.003 |
| Vol | 545.7 |
| Dense | 1.065 |
| Flex | 0.5 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.337 |
| Synth | 2.953 |
| Fsp3 | 0.308 |
| Mce-18 | 52 |
| Natural product-likeness | -0.979 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |