| General Information | |
|---|---|
| ZINC ID | ZINC000028898895 |
| Molecular Weight (Da) | 575 |
| SMILES | C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)N2CCCCC2)cc1 |
| Molecular Formula | C20Cl1F3N2O6S3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.906 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 35 |
| LogP | 5.063 |
| Activity (Ki) in nM | 57.544 |
| Polar Surface Area (PSA) | 142.83 |
| 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 | 0.916 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.4 |
| Ilogp | 2.36 |
| Xlogp3 | 3.85 |
| Wlogp | 7.65 |
| Mlogp | 2.11 |
| Silicos-it log p | 2.13 |
| Consensus log p | 3.62 |
| Esol log s | -5.56 |
| Esol solubility (mg/ml) | 0.0016 |
| Esol solubility (mol/l) | 0.00000278 |
| Esol class | Moderately |
| Ali log s | -6.55 |
| Ali solubility (mg/ml) | 0.000164 |
| Ali solubility (mol/l) | 0.00000028 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.13 |
| Silicos-it solubility (mg/ml) | 0.0000421 |
| Silicos-it solubility (mol/l) | 7.33E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.07 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 2 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.02 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.53 |
| Logd | 3.031 |
| Logp | 5.01 |
| F (20%) | 0.009 |
| F (30%) | 0.015 |
| Mdck | - |
| Ppb | 98.11% |
| Vdss | 0.478 |
| Fu | 1.30% |
| Cyp1a2-inh | 0.234 |
| Cyp1a2-sub | 0.756 |
| Cyp2c19-inh | 0.647 |
| Cyp2c19-sub | 0.857 |
| Cl | 1.965 |
| T12 | 0.01 |
| H-ht | 0.954 |
| Dili | 0.998 |
| Roa | 0.048 |
| Fdamdd | 0.988 |
| Skinsen | 0.03 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.882 |
| Bcf | 0.51 |
| Igc50 | 4.287 |
| Lc50 | 4.108 |
| Lc50dm | 5.068 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.067 |
| Nr-aromatase | 0.771 |
| Nr-er | 0.27 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.693 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.889 |
| Sr-p53 | 0.004 |
| Vol | 476.664 |
| Dense | 1.204 |
| Flex | 0.333 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.537 |
| Synth | 3.072 |
| Fsp3 | 0.4 |
| Mce-18 | 94 |
| Natural product-likeness | -1.561 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |