| General Information | |
|---|---|
| ZINC ID | ZINC000009490191 |
| Molecular Weight (Da) | 481 |
| SMILES | C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(F)c(C(=O)NC(c3ccccc3)c3ccccc3)c2)C1 |
| Molecular Formula | C27F1N2O3S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.683 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 34 |
| LogP | 5.112 |
| Activity (Ki) in nM | 501.187 |
| Polar Surface Area (PSA) | 74.86 |
| 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 | 0.93971061 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.7 |
| Xlogp3 | 5.36 |
| Wlogp | 5.81 |
| Mlogp | 4.06 |
| Silicos-it log p | 4.3 |
| Consensus log p | 4.64 |
| Esol log s | -6.13 |
| Esol solubility (mg/ml) | 0.000359 |
| Esol solubility (mol/l) | 0.00000074 |
| Esol class | Poorly sol |
| Ali log s | -6.69 |
| Ali solubility (mg/ml) | 0.0000992 |
| Ali solubility (mol/l) | 0.0000002 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.56 |
| Silicos-it solubility (mg/ml) | 0.00000131 |
| Silicos-it solubility (mol/l) | 2.72E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.43 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 4.16 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.511 |
| Logd | 4.623 |
| Logp | 5.473 |
| F (20%) | 0.004 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 98.29% |
| Vdss | 0.657 |
| Fu | 1.16% |
| Cyp1a2-inh | 0.167 |
| Cyp1a2-sub | 0.098 |
| Cyp2c19-inh | 0.906 |
| Cyp2c19-sub | 0.347 |
| Cl | 2.73 |
| T12 | 0.011 |
| H-ht | 0.965 |
| Dili | 0.991 |
| Roa | 0.049 |
| Fdamdd | 0.961 |
| Skinsen | 0.035 |
| Ec | 0.003 |
| Ei | 0.023 |
| Respiratory | 0.082 |
| Bcf | 1.264 |
| Igc50 | 4.649 |
| Lc50 | 5.252 |
| Lc50dm | 5.896 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.474 |
| Nr-aromatase | 0.849 |
| Nr-er | 0.348 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.28 |
| Sr-are | 0.589 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.02 |
| Sr-mmp | 0.879 |
| Sr-p53 | 0.02 |
| Vol | 487.898 |
| Dense | 0.984 |
| Flex | 0.259 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.539 |
| Synth | 2.931 |
| Fsp3 | 0.296 |
| Mce-18 | 82.143 |
| Natural product-likeness | -1.616 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |