| General Information | |
|---|---|
| ZINC ID | ZINC000028527798 |
| Molecular Weight (Da) | 540 |
| SMILES | COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@@H](C)NS(C)(=O)=O)cc2)cc1 |
| Molecular Formula | C23N1O8S3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.357 |
| HBA | 8 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 35 |
| LogP | 3.298 |
| Activity (Ki) in nM | 30.2 |
| 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 | 0.96828323 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.22 |
| Ilogp | 2.58 |
| Xlogp3 | 2.76 |
| Wlogp | 5.9 |
| Mlogp | 2.16 |
| Silicos-it log p | 2.06 |
| Consensus log p | 3.09 |
| Esol log s | -4.71 |
| Esol solubility (mg/ml) | 1.05E-02 |
| Esol solubility (mol/l) | 1.94E-05 |
| Esol class | Moderately |
| Ali log s | -5.73 |
| Ali solubility (mg/ml) | 9.95E-04 |
| Ali solubility (mol/l) | 1.84E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.11 |
| Silicos-it solubility (mg/ml) | 4.17E-06 |
| 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 | -5.626 |
| Logd | 2.01 |
| Logp | 2.593 |
| F (20%) | 0.002 |
| F (30%) | 0.008 |
| Mdck | 1.61E-05 |
| Ppb | 0.9715 |
| Vdss | 0.301 |
| Fu | 0.0165 |
| Cyp1a2-inh | 0.079 |
| Cyp1a2-sub | 0.518 |
| Cyp2c19-inh | 0.474 |
| Cyp2c19-sub | 0.935 |
| Cl | 1.142 |
| T12 | 0.039 |
| H-ht | 0.947 |
| Dili | 0.998 |
| Roa | 0.01 |
| Fdamdd | 0.985 |
| Skinsen | 0.027 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.001 |
| Bcf | 0.159 |
| Igc50 | 3.644 |
| Lc50 | 3.584 |
| Lc50dm | 4.415 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.032 |
| Nr-ahr | 0.045 |
| Nr-aromatase | 0.011 |
| Nr-er | 0.082 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.529 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.001 |
| Sr-mmp | 0.55 |
| Sr-p53 | 0.001 |
| Vol | 493.812 |
| Dense | 1.092 |
| Flex | 24 |
| Nstereo | 0.375 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.439 |
| Fsp3 | 2.843 |
| Mce-18 | 0.217 |
| Natural product-likeness | 52 |
| Alarm nmr | -0.93 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |