| General Information | |
|---|---|
| ZINC ID | BAY-593074 |
| Molecular Weight (Da) | 453 |
| SMILES | N#Cc1c(cccc1C(F)(F)F)Oc1cccc(c1)OS(=O)(=O)CCCC(F)(F)F |
| Molecular Formula | C18H13F6NO4S |
| Action | Partial agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.74 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 30 |
| LogP | 8.91 |
| Activity (Ki) in nM | 45.709 |
| Polar Surface Area (PSA) | 84.77 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.90418171 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.28 |
| Ilogp | 3.75 |
| Xlogp3 | 5.42 |
| Wlogp | 8.91 |
| Mlogp | 3.98 |
| Silicos-it log p | 4.75 |
| Consensus log p | 5.36 |
| Esol log s | -5.77 |
| Esol solubility (mg/ml) | 7.75E-04 |
| Esol solubility (mol/l) | 1.71E-06 |
| Esol class | Moderately |
| Ali log s | -6.96 |
| Ali solubility (mg/ml) | 5.02E-05 |
| Ali solubility (mol/l) | 1.11E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.27 |
| Silicos-it solubility (mg/ml) | 2.46E-05 |
| Silicos-it solubility (mol/l) | 5.42E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.22 |
| 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 | 3 |
| Synthetic accessibility | 3.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.732 |
| Logd | 3.645 |
| Logp | 4.101 |
| F (20%) | 0.005 |
| F (30%) | 0.002 |
| Mdck | 1.76E-05 |
| Ppb | 100.56% |
| Vdss | 0.97 |
| Fu | 0.45% |
| Cyp1a2-inh | 0.772 |
| Cyp1a2-sub | 0.878 |
| Cyp2c19-inh | 0.924 |
| Cyp2c19-sub | 0.454 |
| Cl | 7.975 |
| T12 | 0.024 |
| H-ht | 0.988 |
| Dili | 0.919 |
| Roa | 0.11 |
| Fdamdd | 0.969 |
| Skinsen | 0.339 |
| Ec | 0.072 |
| Ei | 0.912 |
| Respiratory | 0.939 |
| Bcf | 2.042 |
| Igc50 | 4.503 |
| Lc50 | 5.972 |
| Lc50dm | 6.549 |
| Nr-ar | 0.122 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.664 |
| Nr-aromatase | 0.388 |
| Nr-er | 0.436 |
| Nr-er-lbd | 0.047 |
| Nr-ppar-gamma | 0.975 |
| Sr-are | 0.708 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.049 |
| Sr-mmp | 0.758 |
| Sr-p53 | 0.627 |
| Vol | 382.752 |
| Dense | 1.184 |
| Flex | 0.6 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 2 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 3 |
| Qed | 0.413 |
| Synth | 2.76 |
| Fsp3 | 0.278 |
| Mce-18 | 20 |
| Natural product-likeness | -1.039 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Accepted |