| General Information | |
|---|---|
| ZINC ID | ZINC000013557671 |
| Molecular Weight (Da) | 368 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C=C=CCCCC(=O)O)cc1OC2(C)C |
| Molecular Formula | C23O4 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.861 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 5.088 |
| Activity (Ki) in nM | 3162.28 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.859 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.48 |
| Ilogp | 3.33 |
| Xlogp3 | 5.35 |
| Wlogp | 5.32 |
| Mlogp | 3.66 |
| Silicos-it log p | 4.81 |
| Consensus log p | 4.49 |
| Esol log s | -5.33 |
| Esol solubility (mg/ml) | 0.00173 |
| Esol solubility (mol/l) | 0.00000468 |
| Esol class | Moderately |
| Ali log s | -6.5 |
| Ali solubility (mg/ml) | 0.000115 |
| Ali solubility (mol/l) | 0.00000031 |
| Ali class | Poorly sol |
| Silicos-it logsw | -4.61 |
| Silicos-it solubility (mg/ml) | 0.00907 |
| Silicos-it solubility (mol/l) | 0.0000246 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.75 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.85 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.838 |
| Logd | 4.523 |
| Logp | 6.62 |
| F (20%) | 0.019 |
| F (30%) | 0.072 |
| Mdck | - |
| Ppb | 99.51% |
| Vdss | 0.373 |
| Fu | 2.54% |
| Cyp1a2-inh | 0.036 |
| Cyp1a2-sub | 0.109 |
| Cyp2c19-inh | 0.023 |
| Cyp2c19-sub | 0.226 |
| Cl | 2.427 |
| T12 | 0.738 |
| H-ht | 0.941 |
| Dili | 0.118 |
| Roa | 0.069 |
| Fdamdd | 0.935 |
| Skinsen | 0.946 |
| Ec | 0.003 |
| Ei | 0.043 |
| Respiratory | 0.904 |
| Bcf | 0.375 |
| Igc50 | 3.564 |
| Lc50 | 5.312 |
| Lc50dm | 4.988 |
| Nr-ar | 0.279 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.612 |
| Nr-aromatase | 0.43 |
| Nr-er | 0.356 |
| Nr-er-lbd | 0.087 |
| Nr-ppar-gamma | 0.956 |
| Sr-are | 0.549 |
| Sr-atad5 | 0.024 |
| Sr-hse | 0.345 |
| Sr-mmp | 0.833 |
| Sr-p53 | 0.405 |
| Vol | 397.4 |
| Dense | 0.927 |
| Flex | 0.263 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 2 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.413 |
| Synth | 4.058 |
| Fsp3 | 0.478 |
| Mce-18 | 65.882 |
| Natural product-likeness | 2.238 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |