| General Information | |
|---|---|
| ZINC ID | ZINC000064528469 |
| Molecular Weight (Da) | 612 |
| SMILES | CC1(C)CN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)CC[C@@H]1CNS(=O)(=O)C(F)(F)F |
| Molecular Formula | C23F4N3O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.419 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 39 |
| LogP | 5.38 |
| Activity (Ki) in nM | 4.169 |
| Polar Surface Area (PSA) | 147.76 |
| 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 | 1.09875714 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.39 |
| Ilogp | 3.09 |
| Xlogp3 | 4.7 |
| Wlogp | 8.04 |
| Mlogp | 2.8 |
| Silicos-it log p | 1.38 |
| Consensus log p | 4 |
| Esol log s | -6.35 |
| Esol solubility (mg/ml) | 2.73E-04 |
| Esol solubility (mol/l) | 4.47E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.53 |
| Ali solubility (mg/ml) | 1.80E-05 |
| Ali solubility (mol/l) | 2.94E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.31 |
| Silicos-it solubility (mg/ml) | 2.98E-05 |
| Silicos-it solubility (mol/l) | 4.88E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.69 |
| 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 | 4.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.884 |
| Logd | 4.007 |
| Logp | 5.493 |
| F (20%) | 0.141 |
| F (30%) | 0.005 |
| Mdck | 6.55E-05 |
| Ppb | 0.9661 |
| Vdss | 0.363 |
| Fu | 0.0551 |
| Cyp1a2-inh | 0.164 |
| Cyp1a2-sub | 0.123 |
| Cyp2c19-inh | 0.673 |
| Cyp2c19-sub | 0.679 |
| Cl | 4.169 |
| T12 | 0.016 |
| H-ht | 0.98 |
| Dili | 0.993 |
| Roa | 0.055 |
| Fdamdd | 0.99 |
| Skinsen | 0.022 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.858 |
| Bcf | 0.988 |
| Igc50 | 3.906 |
| Lc50 | 4.877 |
| Lc50dm | 5.437 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.074 |
| Nr-ahr | 0.106 |
| Nr-aromatase | 0.489 |
| Nr-er | 0.072 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.032 |
| Sr-are | 0.771 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.838 |
| Sr-p53 | 0.006 |
| Vol | 519.212 |
| Dense | 1.177 |
| Flex | 28 |
| Nstereo | 0.286 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 2 |
| Synth | 0.408 |
| Fsp3 | 3.663 |
| Mce-18 | 0.391 |
| Natural product-likeness | 115.938 |
| Alarm nmr | -0.833 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |