| General Information | |
|---|---|
| ZINC ID | ZINC000027751076 |
| Molecular Weight (Da) | 344 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C/C=C/CCCF)cc1OC2(C)C |
| Molecular Formula | C22F1O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.399 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 5.81 |
| Activity (Ki) in nM | 20.893 |
| Polar Surface Area (PSA) | 29.46 |
| 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 | 0.954 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.55 |
| Ilogp | 3.96 |
| Xlogp3 | 6.89 |
| Wlogp | 6.27 |
| Mlogp | 4.64 |
| Silicos-it log p | 5.92 |
| Consensus log p | 5.53 |
| Esol log s | -6.16 |
| Esol solubility (mg/ml) | 0.000236 |
| Esol solubility (mol/l) | 0.00000068 |
| Esol class | Poorly sol |
| Ali log s | -7.32 |
| Ali solubility (mg/ml) | 0.0000165 |
| Ali solubility (mol/l) | 4.79E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.89 |
| Silicos-it solubility (mg/ml) | 0.00044 |
| Silicos-it solubility (mol/l) | 0.00000128 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.51 |
| 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 | 1 |
| Synthetic accessibility | 4.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.45 |
| Logd | 4.71 |
| Logp | 7.085 |
| F (20%) | 0.977 |
| F (30%) | 0.351 |
| Mdck | - |
| Ppb | 100.68% |
| Vdss | 5.704 |
| Fu | 1.11% |
| Cyp1a2-inh | 0.251 |
| Cyp1a2-sub | 0.657 |
| Cyp2c19-inh | 0.834 |
| Cyp2c19-sub | 0.48 |
| Cl | 3.707 |
| T12 | 0.227 |
| H-ht | 0.975 |
| Dili | 0.041 |
| Roa | 0.677 |
| Fdamdd | 0.972 |
| Skinsen | 0.077 |
| Ec | 0.004 |
| Ei | 0.092 |
| Respiratory | 0.925 |
| Bcf | 3.204 |
| Igc50 | 5.111 |
| Lc50 | 6.525 |
| Lc50dm | 6.511 |
| Nr-ar | 0.08 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.873 |
| Nr-aromatase | 0.727 |
| Nr-er | 0.114 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.553 |
| Sr-are | 0.542 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.719 |
| Sr-mmp | 0.906 |
| Sr-p53 | 0.547 |
| Vol | 373.864 |
| Dense | 0.921 |
| Flex | 0.294 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.536 |
| Synth | 3.901 |
| Fsp3 | 0.545 |
| Mce-18 | 62.588 |
| Natural product-likeness | 2.354 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |