| General Information | |
|---|---|
| ZINC ID | ZINC000028898666 |
| Molecular Weight (Da) | 636 |
| SMILES | C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(N3CCNCC3)cc2S(=O)(=O)c2ccccc2F)cc1 |
| Molecular Formula | C25F4N3O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 145.942 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 41 |
| LogP | 5.256 |
| Activity (Ki) in nM | 1096.48 |
| Polar Surface Area (PSA) | 154.86 |
| 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 | 0.80666196 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.28 |
| Ilogp | 2.91 |
| Xlogp3 | 3.59 |
| Wlogp | 7.24 |
| Mlogp | 2.6 |
| Silicos-it log p | 2.51 |
| Consensus log p | 3.77 |
| Esol log s | -5.77 |
| Esol solubility (mg/ml) | 0.00107 |
| Esol solubility (mol/l) | 0.00000168 |
| Esol class | Moderately |
| Ali log s | -6.53 |
| Ali solubility (mg/ml) | 0.000188 |
| Ali solubility (mol/l) | 0.00000029 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.01 |
| Silicos-it solubility (mg/ml) | 0.00000062 |
| Silicos-it solubility (mol/l) | 9.86E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.63 |
| 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 | 4.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.141 |
| Logd | 2.922 |
| Logp | 4.006 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 95.02% |
| Vdss | 0.497 |
| Fu | 3.22% |
| Cyp1a2-inh | 0.095 |
| Cyp1a2-sub | 0.174 |
| Cyp2c19-inh | 0.296 |
| Cyp2c19-sub | 0.922 |
| Cl | 2.202 |
| T12 | 0.011 |
| H-ht | 0.992 |
| Dili | 0.999 |
| Roa | 0.009 |
| Fdamdd | 0.989 |
| Skinsen | 0.087 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.354 |
| Bcf | 0.138 |
| Igc50 | 3.207 |
| Lc50 | 3.651 |
| Lc50dm | 5.129 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.057 |
| Nr-aromatase | 0.036 |
| Nr-er | 0.202 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.734 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.002 |
| Sr-mmp | 0.421 |
| Sr-p53 | 0.006 |
| Vol | 548.531 |
| Dense | 1.158 |
| Flex | 0.3 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.361 |
| Synth | 3.344 |
| Fsp3 | 0.28 |
| Mce-18 | 107.25 |
| Natural product-likeness | -1.259 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |