| General Information | |
|---|---|
| ZINC ID | ZINC000064528229 |
| Molecular Weight (Da) | 609 |
| SMILES | CCCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccn2)CC1 |
| Molecular Formula | C23F3N4O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 137.089 |
| HBA | 7 |
| HBD | 1 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 39 |
| LogP | 5.159 |
| Activity (Ki) in nM | 1.585 |
| Polar Surface Area (PSA) | 160.65 |
| 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 | 1.22609508 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.43 |
| Ilogp | 2.26 |
| Xlogp3 | 4.33 |
| Wlogp | 7.41 |
| Mlogp | 1.66 |
| Silicos-it log p | 1.07 |
| Consensus log p | 3.35 |
| Esol log s | -5.97 |
| Esol solubility (mg/ml) | 6.58E-04 |
| Esol solubility (mol/l) | 1.08E-06 |
| Esol class | Moderately |
| Ali log s | -7.42 |
| Ali solubility (mg/ml) | 2.32E-05 |
| Ali solubility (mol/l) | 3.82E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.32 |
| Silicos-it solubility (mg/ml) | 2.93E-05 |
| Silicos-it solubility (mol/l) | 4.82E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.94 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| Muegge number of violations | 3 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.914 |
| Logd | 3.699 |
| Logp | 4.717 |
| F (20%) | 0.01 |
| F (30%) | 0.009 |
| Mdck | 3.51E-05 |
| Ppb | 0.9239 |
| Vdss | 0.526 |
| Fu | 0.1145 |
| Cyp1a2-inh | 0.102 |
| Cyp1a2-sub | 0.2 |
| Cyp2c19-inh | 0.34 |
| Cyp2c19-sub | 0.228 |
| Cl | 2.359 |
| T12 | 0.041 |
| H-ht | 0.986 |
| Dili | 0.994 |
| Roa | 0.034 |
| Fdamdd | 0.981 |
| Skinsen | 0.012 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.935 |
| Bcf | 0.534 |
| Igc50 | 2.884 |
| Lc50 | 4.053 |
| Lc50dm | 4.303 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.03 |
| Nr-ahr | 0.096 |
| Nr-aromatase | 0.31 |
| Nr-er | 0.075 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.035 |
| Sr-are | 0.805 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.758 |
| Sr-p53 | 0.037 |
| Vol | 524.141 |
| Dense | 1.16 |
| Flex | 28 |
| Nstereo | 0.357 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.394 |
| Fsp3 | 3.242 |
| Mce-18 | 0.435 |
| Natural product-likeness | 76 |
| Alarm nmr | -0.777 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |