| General Information | |
|---|---|
| ZINC ID | ZINC000064527070 |
| Molecular Weight (Da) | 567 |
| SMILES | O=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccn1)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1 |
| Molecular Formula | C20F3N4O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.489 |
| HBA | 7 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 36 |
| LogP | 3.973 |
| Activity (Ki) in nM | 0.891 |
| 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 | 1.13709712 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.35 |
| Ilogp | 2.35 |
| Xlogp3 | 3.03 |
| Wlogp | 6.24 |
| Mlogp | 1.02 |
| Silicos-it log p | -0.23 |
| Consensus log p | 2.48 |
| Esol log s | -5.04 |
| Esol solubility (mg/ml) | 5.14E-03 |
| Esol solubility (mol/l) | 9.08E-06 |
| Esol class | Moderately |
| Ali log s | -6.07 |
| Ali solubility (mg/ml) | 4.83E-04 |
| Ali solubility (mol/l) | 8.53E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.96 |
| Silicos-it solubility (mg/ml) | 6.26E-04 |
| Silicos-it solubility (mol/l) | 1.10E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.6 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 2 |
| Synthetic accessibility | 3.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.456 |
| Logd | 2.547 |
| Logp | 4.091 |
| F (20%) | 0.006 |
| F (30%) | 0.02 |
| Mdck | 3.74E-05 |
| Ppb | 0.8585 |
| Vdss | 0.611 |
| Fu | 0.2027 |
| Cyp1a2-inh | 0.122 |
| Cyp1a2-sub | 0.126 |
| Cyp2c19-inh | 0.387 |
| Cyp2c19-sub | 0.219 |
| Cl | 3.034 |
| T12 | 0.058 |
| H-ht | 0.983 |
| Dili | 0.996 |
| Roa | 0.033 |
| Fdamdd | 0.984 |
| Skinsen | 0.018 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.929 |
| Bcf | 0.734 |
| Igc50 | 3.159 |
| Lc50 | 4.308 |
| Lc50dm | 4.64 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.02 |
| Nr-ahr | 0.076 |
| Nr-aromatase | 0.36 |
| Nr-er | 0.073 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.67 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.492 |
| Sr-p53 | 0.005 |
| Vol | 472.253 |
| Dense | 1.199 |
| Flex | 28 |
| Nstereo | 0.286 |
| 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 | 0.463 |
| Fsp3 | 2.966 |
| Mce-18 | 0.35 |
| Natural product-likeness | 73.481 |
| Alarm nmr | -1.153 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |