| General Information | |
|---|---|
| ZINC ID | ZINC000028898313 |
| Molecular Weight (Da) | 531 |
| SMILES | C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)NS(C)(=O)=O)cc1 |
| Molecular Formula | C16Cl1N2O8S4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.399 |
| HBA | 8 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 31 |
| LogP | 1.378 |
| Activity (Ki) in nM | 2754.23 |
| Polar Surface Area (PSA) | 194.14 |
| 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 | 0.814 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.25 |
| Ilogp | 0.74 |
| Xlogp3 | 1.18 |
| Wlogp | 5.02 |
| Mlogp | 0.38 |
| Silicos-it log p | -0.36 |
| Consensus log p | 1.39 |
| Esol log s | -3.63 |
| Esol solubility (mg/ml) | 0.123 |
| Esol solubility (mol/l) | 0.000232 |
| Esol class | Soluble |
| Ali log s | -4.85 |
| Ali solubility (mg/ml) | 0.00746 |
| Ali solubility (mol/l) | 0.000014 |
| Ali class | Moderately |
| Silicos-it logsw | -6.33 |
| Silicos-it solubility (mg/ml) | 0.000248 |
| Silicos-it solubility (mol/l) | 0.00000046 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8.7 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.324 |
| Logd | 0.354 |
| Logp | 0.679 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 94.87% |
| Vdss | 0.337 |
| Fu | 5.01% |
| Cyp1a2-inh | 0.037 |
| Cyp1a2-sub | 0.105 |
| Cyp2c19-inh | 0.089 |
| Cyp2c19-sub | 0.106 |
| Cl | 1.869 |
| T12 | 0.025 |
| H-ht | 0.959 |
| Dili | 0.999 |
| Roa | 0.018 |
| Fdamdd | 0.991 |
| Skinsen | 0.041 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.003 |
| Bcf | 0.141 |
| Igc50 | 2.604 |
| Lc50 | 3.646 |
| Lc50dm | 4.706 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.011 |
| Nr-aromatase | 0.011 |
| Nr-er | 0.034 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.167 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.001 |
| Sr-mmp | 0.218 |
| Sr-p53 | 0.001 |
| Vol | 433.923 |
| Dense | 1.221 |
| Flex | 0.4 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.511 |
| Synth | 3.133 |
| Fsp3 | 0.25 |
| Mce-18 | 48 |
| Natural product-likeness | -1.262 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |