| General Information | |
|---|---|
| ZINC ID | ZINC000013797922 |
| Molecular Weight (Da) | 337 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCCOCCF |
| Molecular Formula | C22F1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.568 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 24 |
| LogP | 7.301 |
| Activity (Ki) in nM | 891.251 |
| Polar Surface Area (PSA) | 9.23 |
| 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 | 0.94805699 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.64 |
| Ilogp | 4.66 |
| Xlogp3 | 6.5 |
| Wlogp | 7.54 |
| Mlogp | 5.04 |
| Silicos-it log p | 6.96 |
| Consensus log p | 5.9 |
| Esol log s | -6.04 |
| Esol solubility (mg/ml) | 0.000323 |
| Esol solubility (mol/l) | 0.00000091 |
| Esol class | Poorly sol |
| Ali log s | -6.68 |
| Ali solubility (mg/ml) | 0.0000734 |
| Ali solubility (mol/l) | 0.0000002 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.3 |
| Silicos-it solubility (mg/ml) | 0.0000178 |
| Silicos-it solubility (mol/l) | 5.02E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.85 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.36 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.943 |
| Logd | 3.547 |
| Logp | 3.39 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 99.56% |
| Vdss | 3.015 |
| Fu | 0.99% |
| Cyp1a2-inh | 0.227 |
| Cyp1a2-sub | 0.789 |
| Cyp2c19-inh | 0.473 |
| Cyp2c19-sub | 0.123 |
| Cl | 4.463 |
| T12 | 0.91 |
| H-ht | 0.778 |
| Dili | 0.006 |
| Roa | 0.016 |
| Fdamdd | 0.273 |
| Skinsen | 0.959 |
| Ec | 0.036 |
| Ei | 0.451 |
| Respiratory | 0.968 |
| Bcf | 1.641 |
| Igc50 | 5.26 |
| Lc50 | 3.016 |
| Lc50dm | 4.625 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.001 |
| Nr-aromatase | 0.306 |
| Nr-er | 0.149 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.273 |
| Sr-are | 0.659 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.953 |
| Sr-mmp | 0.505 |
| Sr-p53 | 0.017 |
| Vol | 393.38 |
| Dense | 0.855 |
| Flex | 4.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.203 |
| Synth | 2.975 |
| Fsp3 | 0.636 |
| Mce-18 | 0 |
| Natural product-likeness | 0.526 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |