| General Information | |
|---|---|
| ZINC ID | ZINC000028527411 |
| Molecular Weight (Da) | 532 |
| SMILES | C[C@H](NS(C)(=O)=O)c1ccc(Cc2ccc(OC(F)(F)F)cc2S(=O)(=O)c2ccccc2F)cc1 |
| Molecular Formula | C23F4N1O5S2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.426 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 35 |
| LogP | 6.528 |
| Activity (Ki) in nM | 0.398 |
| Polar Surface Area (PSA) | 106.3 |
| 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 | 0.95803725 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.22 |
| Ilogp | 2.73 |
| Xlogp3 | 5.22 |
| Wlogp | 8.28 |
| Mlogp | 3.74 |
| Silicos-it log p | 4.53 |
| Consensus log p | 4.9 |
| Esol log s | -6.21 |
| Esol solubility (mg/ml) | 3.27E-04 |
| Esol solubility (mol/l) | 6.16E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.2 |
| Ali solubility (mg/ml) | 3.35E-05 |
| Ali solubility (mol/l) | 6.31E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.25 |
| Silicos-it solubility (mg/ml) | 2.98E-07 |
| Silicos-it solubility (mol/l) | 5.60E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.84 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| 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 | 3 |
| Synthetic accessibility | 4.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.714 |
| Logd | 3.568 |
| Logp | 5.033 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | 2.92E-05 |
| Ppb | 0.9956 |
| Vdss | 0.454 |
| Fu | 0.0105 |
| Cyp1a2-inh | 0.221 |
| Cyp1a2-sub | 0.465 |
| Cyp2c19-inh | 0.832 |
| Cyp2c19-sub | 0.386 |
| Cl | 3.729 |
| T12 | 0.029 |
| H-ht | 0.994 |
| Dili | 0.996 |
| Roa | 0.449 |
| Fdamdd | 0.994 |
| Skinsen | 0.02 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.257 |
| Bcf | 0.769 |
| Igc50 | 4.205 |
| Lc50 | 4.624 |
| Lc50dm | 5.731 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.022 |
| Nr-ahr | 0.125 |
| Nr-aromatase | 0.065 |
| Nr-er | 0.085 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.146 |
| Sr-are | 0.556 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.536 |
| Sr-p53 | 0.007 |
| Vol | 473.203 |
| Dense | 1.122 |
| Flex | 22 |
| Nstereo | 0.409 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.424 |
| Fsp3 | 3.025 |
| Mce-18 | 0.217 |
| Natural product-likeness | 52 |
| Alarm nmr | -1.158 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |