| General Information | |
|---|---|
| ZINC ID | ZINC000084669931 |
| Molecular Weight (Da) | 370 |
| SMILES | CC1(C)Oc2cc(C(=O)c3cccc(F)c3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21 |
| Molecular Formula | C22F1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.062 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 27 |
| LogP | 4.144 |
| Activity (Ki) in nM | 371.535 |
| Polar Surface Area (PSA) | 66.76 |
| 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 | 0.67447501 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.11 |
| Xlogp3 | 3.91 |
| Wlogp | 4.6 |
| Mlogp | 3.01 |
| Silicos-it log p | 4.3 |
| Consensus log p | 3.79 |
| Esol log s | -4.8 |
| Esol solubility (mg/ml) | 0.00591 |
| Esol solubility (mol/l) | 0.000016 |
| Esol class | Moderately |
| Ali log s | -5.01 |
| Ali solubility (mg/ml) | 0.00362 |
| Ali solubility (mol/l) | 0.00000976 |
| Ali class | Moderately |
| Silicos-it logsw | -5.69 |
| Silicos-it solubility (mg/ml) | 0.000758 |
| Silicos-it solubility (mol/l) | 0.00000205 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.78 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.21 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.735 |
| Logd | 3.76 |
| Logp | 4.614 |
| F (20%) | 0.002 |
| F (30%) | 0.007 |
| Mdck | 1.06E-05 |
| Ppb | 1.0008 |
| Vdss | 0.749 |
| Fu | 0.0083 |
| Cyp1a2-inh | 0.634 |
| Cyp1a2-sub | 0.821 |
| Cyp2c19-inh | 0.756 |
| Cyp2c19-sub | 0.213 |
| Cl | 1.836 |
| T12 | 0.159 |
| H-ht | 0.89 |
| Dili | 0.466 |
| Roa | 0.686 |
| Fdamdd | 0.939 |
| Skinsen | 0.049 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.79 |
| Bcf | 1.629 |
| Igc50 | 4.985 |
| Lc50 | 5.711 |
| Lc50dm | 6.711 |
| Nr-ar | 0.116 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.85 |
| Nr-aromatase | 0.876 |
| Nr-er | 0.219 |
| Nr-er-lbd | 0.478 |
| Nr-ppar-gamma | 0.677 |
| Sr-are | 0.507 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.664 |
| Sr-mmp | 0.945 |
| Sr-p53 | 0.604 |
| Vol | 377.616 |
| Dense | 0.98 |
| Flex | 0.087 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 0.779 |
| Synth | 3.533 |
| Fsp3 | 0.409 |
| Mce-18 | 86.29 |
| Natural product-likeness | 1.161 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |