| General Information | |
|---|---|
| ZINC ID | AM7499 |
| Molecular Weight (Da) | 404 |
| SMILES | CCCCOC(=O)C(c1cc(O)c2c(c1)OC([C@H]1[C@H]2C[C@H](CO)CC1)(C)C)(C)C |
| Molecular Formula | C24H36O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.13 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 4.68 |
| Activity (Ki) in nM | 3.09 |
| Polar Surface Area (PSA) | 75.99 |
| 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 | 0.65759754 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.71 |
| Ilogp | 4.14 |
| Xlogp3 | 4.63 |
| Wlogp | 4.68 |
| Mlogp | 3.29 |
| Silicos-it log p | 4.79 |
| Consensus log p | 4.31 |
| Esol log s | -4.96 |
| Esol solubility (mg/ml) | 4.48E-03 |
| Esol solubility (mol/l) | 1.11E-05 |
| Esol class | Moderately |
| Ali log s | -5.95 |
| Ali solubility (mg/ml) | 4.52E-04 |
| Ali solubility (mol/l) | 1.12E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.43 |
| Silicos-it solubility (mg/ml) | 1.49E-03 |
| Silicos-it solubility (mol/l) | 3.67E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.48 |
| 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 | 4.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.587 |
| Logd | 4.777 |
| Logp | 6.145 |
| F (20%) | 0.274 |
| F (30%) | 0.781 |
| Mdck | 1.55E-05 |
| Ppb | 99.50% |
| Vdss | 2.635 |
| Fu | 2.20% |
| Cyp1a2-inh | 0.239 |
| Cyp1a2-sub | 0.816 |
| Cyp2c19-inh | 0.692 |
| Cyp2c19-sub | 0.721 |
| Cl | 3.142 |
| T12 | 0.164 |
| H-ht | 0.806 |
| Dili | 0.574 |
| Roa | 0.228 |
| Fdamdd | 0.914 |
| Skinsen | 0.359 |
| Ec | 0.003 |
| Ei | 0.031 |
| Respiratory | 0.767 |
| Bcf | 1.445 |
| Igc50 | 5.014 |
| Lc50 | 5.853 |
| Lc50dm | 5.17 |
| Nr-ar | 0.384 |
| Nr-ar-lbd | 0.017 |
| Nr-ahr | 0.145 |
| Nr-aromatase | 0.819 |
| Nr-er | 0.135 |
| Nr-er-lbd | 0.033 |
| Nr-ppar-gamma | 0.133 |
| Sr-are | 0.606 |
| Sr-atad5 | 0.014 |
| Sr-hse | 0.368 |
| Sr-mmp | 0.913 |
| Sr-p53 | 0.68 |
| Vol | 431.396 |
| Dense | 0.937 |
| Flex | 0.412 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 0.532 |
| Synth | 3.837 |
| Fsp3 | 0.708 |
| Mce-18 | 76.854 |
| Natural product-likeness | 1.406 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |