| General Information | |
|---|---|
| ZINC ID | ZINC000049756632 |
| Molecular Weight (Da) | 540 |
| SMILES | O=S(=O)(c1ccccn1)c1ccccc1S(=O)(=O)N1CCC2(CC1)C[C@@H]2NS(=O)(=O)C(F)(F)F |
| Molecular Formula | C19F3N3O6S3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.761 |
| HBA | 7 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 34 |
| LogP | 3.001 |
| Activity (Ki) in nM | 10.965 |
| Polar Surface Area (PSA) | 155.72 |
| 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 | 0.85309702 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.42 |
| Ilogp | 1.22 |
| Xlogp3 | 2.24 |
| Wlogp | 6.02 |
| Mlogp | 0.63 |
| Silicos-it log p | 0.34 |
| Consensus log p | 2.09 |
| Esol log s | -4.4 |
| Esol solubility (mg/ml) | 2.17E-02 |
| Esol solubility (mol/l) | 4.02E-05 |
| Esol class | Moderately |
| Ali log s | -5.15 |
| Ali solubility (mg/ml) | 3.86E-03 |
| Ali solubility (mol/l) | 7.15E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.06 |
| Silicos-it solubility (mg/ml) | 4.66E-04 |
| Silicos-it solubility (mol/l) | 8.63E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8 |
| 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 | 1 |
| Synthetic accessibility | 4.41 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.551 |
| Logd | 1.772 |
| Logp | 3.002 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 5.84E-05 |
| Ppb | 0.9604 |
| Vdss | 0.579 |
| Fu | 0.0404 |
| Cyp1a2-inh | 0.039 |
| Cyp1a2-sub | 0.148 |
| Cyp2c19-inh | 0.145 |
| Cyp2c19-sub | 0.807 |
| Cl | 1.579 |
| T12 | 0.055 |
| H-ht | 0.967 |
| Dili | 0.997 |
| Roa | 0.027 |
| Fdamdd | 0.979 |
| Skinsen | 0.039 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.964 |
| Bcf | 0.058 |
| Igc50 | 2.5 |
| Lc50 | 3.143 |
| Lc50dm | 4.398 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.027 |
| Nr-ahr | 0.027 |
| Nr-aromatase | 0.295 |
| Nr-er | 0.104 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.561 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.479 |
| Sr-p53 | 0.005 |
| Vol | 446.597 |
| Dense | 1.207 |
| Flex | 27 |
| Nstereo | 0.259 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.593 |
| Fsp3 | 3.957 |
| Mce-18 | 0.421 |
| Natural product-likeness | 144.593 |
| Alarm nmr | -0.959 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |