| General Information | |
|---|---|
| ZINC ID | AM1710 |
| Molecular Weight (Da) | 368 |
| SMILES | CCCCCCC(c1cc(O)c2c(c1)oc(=O)c1c2cc(OC)cc1)(C)C |
| Molecular Formula | C23H28O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.81 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 27 |
| LogP | 5.91 |
| Activity (Ki) in nM | 363.078 |
| Polar Surface Area (PSA) | 59.67 |
| 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 | 1.14798927 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.99 |
| Xlogp3 | 7.03 |
| Wlogp | 5.91 |
| Mlogp | 4.04 |
| Silicos-it log p | 6.26 |
| Consensus log p | 5.45 |
| Esol log s | -6.48 |
| Esol solubility (mg/ml) | 0.000123 |
| Esol solubility (mol/l) | 0.00000033 |
| Esol class | Poorly sol |
| Ali log s | -8.1 |
| Ali solubility (mg/ml) | 0.00000293 |
| Ali solubility (mol/l) | 7.96E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.02 |
| Silicos-it solubility (mg/ml) | 0.00000351 |
| Silicos-it solubility (mol/l) | 9.53E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.56 |
| Lipinski number of violations | 0 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.133 |
| Logd | 4.758 |
| Logp | 7.153 |
| F (20%) | 0.911 |
| F (30%) | 0.983 |
| Mdck | - |
| Ppb | 98.96% |
| Vdss | 0.61 |
| Fu | 2.82% |
| Cyp1a2-inh | 0.877 |
| Cyp1a2-sub | 0.826 |
| Cyp2c19-inh | 0.902 |
| Cyp2c19-sub | 0.19 |
| Cl | 2.697 |
| T12 | 0.073 |
| H-ht | 0.137 |
| Dili | 0.926 |
| Roa | 0.137 |
| Fdamdd | 0.929 |
| Skinsen | 0.942 |
| Ec | 0.182 |
| Ei | 0.974 |
| Respiratory | 0.796 |
| Bcf | 1.494 |
| Igc50 | 5.459 |
| Lc50 | 5.693 |
| Lc50dm | 6.35 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.841 |
| Nr-aromatase | 0.744 |
| Nr-er | 0.535 |
| Nr-er-lbd | 0.794 |
| Nr-ppar-gamma | 0.969 |
| Sr-are | 0.896 |
| Sr-atad5 | 0.123 |
| Sr-hse | 0.796 |
| Sr-mmp | 0.955 |
| Sr-p53 | 0.912 |
| Vol | 397.4 |
| Dense | 0.927 |
| Flex | 0.412 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.32 |
| Synth | 2.542 |
| Fsp3 | 0.435 |
| Mce-18 | 20 |
| Natural product-likeness | 0.61 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |