| General Information | |
|---|---|
| ZINC ID | Sch.336 |
| Molecular Weight (Da) | 539 |
| SMILES | COc1ccc(c(c1)S(=O)(=O)c1ccc(cc1)OC)S(=O)(=O)c1ccc(cc1)[C@@H](NS(=O)(=O)C)C |
| Molecular Formula | C23H25NO8S3 |
| Action | Inverse agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.65 |
| HBA | 9 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 35 |
| LogP | 5.9 |
| Activity (Ki) in nM | 199.526 |
| 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 | 0.96828329 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.22 |
| Ilogp | 2.62 |
| Xlogp3 | 2.76 |
| Wlogp | 5.9 |
| Mlogp | 2.16 |
| Silicos-it log p | 2.06 |
| Consensus log p | 3.1 |
| Esol log s | -4.71 |
| Esol solubility (mg/ml) | 0.0105 |
| Esol solubility (mol/l) | 0.0000194 |
| Esol class | Moderately |
| Ali log s | -5.73 |
| Ali solubility (mg/ml) | 0.000995 |
| Ali solubility (mol/l) | 0.00000184 |
| Ali class | Moderately |
| Silicos-it logsw | -8.11 |
| Silicos-it solubility (mg/ml) | 0.00000417 |
| Silicos-it solubility (mol/l) | 7.73E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.63 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 4.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.801 |
| Logd | 2.191 |
| Logp | 2.779 |
| F (20%) | 0.002 |
| F (30%) | 0.009 |
| Mdck | - |
| Ppb | 97.19% |
| Vdss | 0.311 |
| Fu | 1.51% |
| Cyp1a2-inh | 0.072 |
| Cyp1a2-sub | 0.541 |
| Cyp2c19-inh | 0.449 |
| Cyp2c19-sub | 0.936 |
| Cl | 1.306 |
| T12 | 0.03 |
| H-ht | 0.97 |
| Dili | 0.999 |
| Roa | 0.013 |
| Fdamdd | 0.988 |
| Skinsen | 0.027 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.002 |
| Bcf | 0.16 |
| Igc50 | 3.716 |
| Lc50 | 3.584 |
| Lc50dm | 4.436 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.038 |
| Nr-ahr | 0.046 |
| Nr-aromatase | 0.017 |
| Nr-er | 0.094 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.486 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.001 |
| Sr-mmp | 0.594 |
| Sr-p53 | 0.001 |
| Vol | 493.812 |
| Dense | 1.092 |
| Flex | 0.375 |
| 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 | 0.439 |
| Synth | 2.843 |
| Fsp3 | 0.217 |
| Mce-18 | 52 |
| Natural product-likeness | -0.93 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |