| General Information | |
|---|---|
| ZINC ID | ZINC000028340550 |
| Molecular Weight (Da) | 616 |
| SMILES | COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@H](C)NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 |
| Molecular Formula | C29N1O8S3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 157.175 |
| HBA | 8 |
| HBD | 1 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 41 |
| LogP | 5.361 |
| Activity (Ki) in nM | 1905.46 |
| 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 | 0.96602177 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.24 |
| Xlogp3 | 4.68 |
| Wlogp | 7.64 |
| Mlogp | 3.45 |
| Silicos-it log p | 3.65 |
| Consensus log p | 4.53 |
| Esol log s | -6.38 |
| Esol solubility (mg/ml) | 0.000257 |
| Esol solubility (mol/l) | 0.00000041 |
| Esol class | Poorly sol |
| Ali log s | -7.73 |
| Ali solubility (mg/ml) | 0.0000116 |
| Ali solubility (mol/l) | 1.88E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.53 |
| Silicos-it solubility (mg/ml) | 1.81E-08 |
| Silicos-it solubility (mol/l) | 2.94E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.73 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.104 |
| Logd | 3.184 |
| Logp | 4.652 |
| F (20%) | 0.003 |
| F (30%) | 0.021 |
| Mdck | - |
| Ppb | 99.37% |
| Vdss | 0.052 |
| Fu | 0.96% |
| Cyp1a2-inh | 0.13 |
| Cyp1a2-sub | 0.913 |
| Cyp2c19-inh | 0.718 |
| Cyp2c19-sub | 0.953 |
| Cl | 1.018 |
| T12 | 0.008 |
| H-ht | 0.925 |
| Dili | 0.999 |
| Roa | 0.01 |
| Fdamdd | 0.986 |
| Skinsen | 0.015 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.001 |
| Bcf | 0.385 |
| Igc50 | 4.392 |
| Lc50 | 3.83 |
| Lc50dm | 4.61 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.18 |
| Nr-ahr | 0.069 |
| Nr-aromatase | 0.17 |
| Nr-er | 0.52 |
| Nr-er-lbd | 0.218 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.806 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.002 |
| Sr-mmp | 0.872 |
| Sr-p53 | 0.001 |
| Vol | 581.122 |
| Dense | 1.058 |
| Flex | 0.333 |
| 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 | 0.271 |
| Synth | 2.882 |
| Fsp3 | 0.172 |
| Mce-18 | 62 |
| Natural product-likeness | -0.984 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |