| General Information | |
|---|---|
| ZINC ID | ZINC000029054716 |
| Molecular Weight (Da) | 547 |
| SMILES | O=S(=O)(c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2)N1CCC(F)(F)CC1 |
| Molecular Formula | C24F7N1O4S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.722 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 37 |
| LogP | 5.927 |
| Activity (Ki) in nM | 3.02 |
| Polar Surface Area (PSA) | 64.22 |
| 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 | 0.972 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.83 |
| Xlogp3 | 5.56 |
| Wlogp | 9.01 |
| Mlogp | 5.47 |
| Silicos-it log p | 6.32 |
| Consensus log p | 6.04 |
| Esol log s | -6.83 |
| Esol solubility (mg/ml) | 0.0000804 |
| Esol solubility (mol/l) | 0.00000014 |
| Esol class | Poorly sol |
| Ali log s | -6.67 |
| Ali solubility (mg/ml) | 0.000117 |
| Ali solubility (mol/l) | 0.00000021 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.53 |
| Silicos-it solubility (mg/ml) | 0.00000016 |
| Silicos-it solubility (mol/l) | 2.94E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.69 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.227 |
| Logd | 2.936 |
| Logp | 4.459 |
| F (20%) | 0.001 |
| F (30%) | 0.016 |
| Mdck | - |
| Ppb | 99.43% |
| Vdss | 0.916 |
| Fu | 1.36% |
| Cyp1a2-inh | 0.095 |
| Cyp1a2-sub | 0.315 |
| Cyp2c19-inh | 0.832 |
| Cyp2c19-sub | 0.26 |
| Cl | 4.126 |
| T12 | 0.048 |
| H-ht | 0.995 |
| Dili | 0.984 |
| Roa | 0.881 |
| Fdamdd | 0.984 |
| Skinsen | 0.028 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.697 |
| Bcf | 1.647 |
| Igc50 | 4.984 |
| Lc50 | 6.957 |
| Lc50dm | 8.413 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.363 |
| Nr-aromatase | 0.536 |
| Nr-er | 0.285 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.739 |
| Sr-are | 0.816 |
| Sr-atad5 | 0 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.648 |
| Sr-p53 | 0.155 |
| Vol | 464.289 |
| Dense | 1.178 |
| Flex | 0.133 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.407 |
| Synth | 3.11 |
| Fsp3 | 0.25 |
| Mce-18 | 84 |
| Natural product-likeness | -0.825 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |