| General Information | |
|---|---|
| ZINC ID | ZINC000028333400 |
| Molecular Weight (Da) | 546 |
| SMILES | COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@H](C)NC(=O)C(C)(C)C)cc2)cc1 |
| Molecular Formula | C27N1O7S2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 142.087 |
| HBA | 7 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 37 |
| LogP | 5.054 |
| Activity (Ki) in nM | 2290.87 |
| Polar Surface Area (PSA) | 132.6 |
| 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 | 0.734 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.12 |
| Xlogp3 | 4.37 |
| Wlogp | 6.43 |
| Mlogp | 3.43 |
| Silicos-it log p | 4.05 |
| Consensus log p | 4.48 |
| Esol log s | -5.68 |
| Esol solubility (mg/ml) | 0.00115 |
| Esol solubility (mol/l) | 0.00000211 |
| Esol class | Moderately |
| Ali log s | -6.87 |
| Ali solubility (mg/ml) | 0.0000735 |
| Ali solubility (mol/l) | 0.00000013 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.95 |
| Silicos-it solubility (mg/ml) | 0.00000061 |
| Silicos-it solubility (mol/l) | 1.12E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.53 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 2 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.566 |
| Logd | 3.094 |
| Logp | 4.178 |
| F (20%) | 0.004 |
| F (30%) | 0.051 |
| Mdck | - |
| Ppb | 97.74% |
| Vdss | 0.404 |
| Fu | 1.16% |
| Cyp1a2-inh | 0.067 |
| Cyp1a2-sub | 0.857 |
| Cyp2c19-inh | 0.753 |
| Cyp2c19-sub | 0.948 |
| Cl | 1.195 |
| T12 | 0.027 |
| H-ht | 0.829 |
| Dili | 0.997 |
| Roa | 0.015 |
| Fdamdd | 0.962 |
| Skinsen | 0.017 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.002 |
| Bcf | 0.235 |
| Igc50 | 4.264 |
| Lc50 | 3.706 |
| Lc50dm | 4.87 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.304 |
| Nr-ahr | 0.063 |
| Nr-aromatase | 0.048 |
| Nr-er | 0.467 |
| Nr-er-lbd | 0.067 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.784 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.002 |
| Sr-mmp | 0.806 |
| Sr-p53 | 0.001 |
| Vol | 533.06 |
| Dense | 1.023 |
| Flex | 0.435 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.44 |
| Synth | 2.869 |
| Fsp3 | 0.296 |
| Mce-18 | 54 |
| Natural product-likeness | -0.89 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |