| General Information | |
|---|---|
| ZINC ID | ZINC000043103644 |
| Molecular Weight (Da) | 579 |
| SMILES | O=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccn1)N1CCC2(CC1)C[C@@H]2NS(=O)(=O)C(F)(F)F |
| Molecular Formula | C21F3N4O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.825 |
| HBA | 7 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 37 |
| LogP | 3.864 |
| Activity (Ki) in nM | 0.398 |
| 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 | 1.13595104 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.38 |
| Ilogp | 2.22 |
| Xlogp3 | 3.09 |
| Wlogp | 6.38 |
| Mlogp | 1.24 |
| Silicos-it log p | -0.18 |
| Consensus log p | 2.55 |
| Esol log s | -5.21 |
| Esol solubility (mg/ml) | 3.55E-03 |
| Esol solubility (mol/l) | 6.14E-06 |
| Esol class | Moderately |
| Ali log s | -6.13 |
| Ali solubility (mg/ml) | 4.28E-04 |
| Ali solubility (mol/l) | 7.39E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.08 |
| Silicos-it solubility (mg/ml) | 4.86E-04 |
| Silicos-it solubility (mol/l) | 8.39E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.64 |
| 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 | 4.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.418 |
| Logd | 2.667 |
| Logp | 4.058 |
| F (20%) | 0.014 |
| F (30%) | 0.005 |
| Mdck | 7.49E-05 |
| Ppb | 0.8928 |
| Vdss | 0.521 |
| Fu | 0.1583 |
| Cyp1a2-inh | 0.056 |
| Cyp1a2-sub | 0.123 |
| Cyp2c19-inh | 0.157 |
| Cyp2c19-sub | 0.491 |
| Cl | 2.647 |
| T12 | 0.06 |
| H-ht | 0.981 |
| Dili | 0.996 |
| Roa | 0.015 |
| Fdamdd | 0.99 |
| Skinsen | 0.022 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.94 |
| Bcf | 0.515 |
| Igc50 | 2.85 |
| Lc50 | 4.031 |
| Lc50dm | 4.394 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.074 |
| Nr-ahr | 0.07 |
| Nr-aromatase | 0.506 |
| Nr-er | 0.124 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.132 |
| Sr-are | 0.738 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.818 |
| Sr-p53 | 0.121 |
| Vol | 480.993 |
| Dense | 1.202 |
| Flex | 31 |
| Nstereo | 0.226 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 3 |
| Synth | 0.474 |
| Fsp3 | 4.135 |
| Mce-18 | 0.381 |
| Natural product-likeness | 165.862 |
| Alarm nmr | -0.752 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |