| General Information | |
|---|---|
| ZINC ID | ZINC000072125048 |
| Molecular Weight (Da) | 451 |
| SMILES | N#Cc1c(C(F)(F)F)ccc2c1oc1ccc(OS(=O)(=O)CCCC(F)(F)F)cc12 |
| Molecular Formula | C18F6N1O4S1 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 90.331 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 5.207 |
| Activity (Ki) in nM | 1698.244 |
| Polar Surface Area (PSA) | 88.68 |
| 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 | 0.962 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 13 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.15 |
| Xlogp3 | 5.63 |
| Wlogp | 9.02 |
| Mlogp | 3.48 |
| Silicos-it log p | 5.07 |
| Consensus log p | 5.27 |
| Esol log s | -6.04 |
| Esol solubility (mg/ml) | 0.000408 |
| Esol solubility (mol/l) | 0.0000009 |
| Esol class | Poorly sol |
| Ali log s | -7.26 |
| Ali solubility (mg/ml) | 0.000025 |
| Ali solubility (mol/l) | 5.55E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.58 |
| Silicos-it solubility (mg/ml) | 0.000012 |
| Silicos-it solubility (mol/l) | 2.66E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.06 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.005 |
| Logd | 3.537 |
| Logp | 4.417 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.94E-05 |
| Ppb | 1.0102 |
| Vdss | 0.98 |
| Fu | 0.0053 |
| Cyp1a2-inh | 0.882 |
| Cyp1a2-sub | 0.955 |
| Cyp2c19-inh | 0.892 |
| Cyp2c19-sub | 0.216 |
| Cl | 7.551 |
| T12 | 0.009 |
| H-ht | 0.998 |
| Dili | 0.984 |
| Roa | 0.708 |
| Fdamdd | 0.947 |
| Skinsen | 0.695 |
| Ec | 0.011 |
| Ei | 0.503 |
| Respiratory | 0.905 |
| Bcf | 1.452 |
| Igc50 | 4.601 |
| Lc50 | 5.985 |
| Lc50dm | 6.433 |
| Nr-ar | 0.125 |
| Nr-ar-lbd | 0.9 |
| Nr-ahr | 0.864 |
| Nr-aromatase | 0.867 |
| Nr-er | 0.343 |
| Nr-er-lbd | 0.175 |
| Nr-ppar-gamma | 0.957 |
| Sr-are | 0.828 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.26 |
| Sr-mmp | 0.578 |
| Sr-p53 | 0.924 |
| Vol | 374.195 |
| Dense | 1.205 |
| Flex | 0.389 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 2 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 4 |
| Qed | 0.377 |
| Synth | 2.981 |
| Fsp3 | 0.278 |
| Mce-18 | 25 |
| Natural product-likeness | -0.723 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Accepted |