| General Information | |
|---|---|
| ZINC ID | ZINC000013676028 |
| Molecular Weight (Da) | 456 |
| SMILES | O=C(CCCCCCCCCCCCCCCOc1cccc(O)c1)Nc1ccc(O)cc1 |
| Molecular Formula | C28N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.157 |
| HBA | 4 |
| HBD | 3 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 33 |
| LogP | 7.959 |
| Activity (Ki) in nM | 10000 |
| Polar Surface Area (PSA) | 78.79 |
| 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 | 0.97721523 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.54 |
| Ilogp | 4.81 |
| Xlogp3 | 8.48 |
| Wlogp | 7.39 |
| Mlogp | 4.38 |
| Silicos-it log p | 7.16 |
| Consensus log p | 6.44 |
| Esol log s | -7.02 |
| Esol solubility (mg/ml) | 0.0000433 |
| Esol solubility (mol/l) | 0.00000009 |
| Esol class | Poorly sol |
| Ali log s | -10.01 |
| Ali solubility (mg/ml) | 0.00000004 |
| Ali solubility (mol/l) | 9.87E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -9.45 |
| Silicos-it solubility (mg/ml) | 0.00000016 |
| Silicos-it solubility (mol/l) | 3.58E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.06 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.38 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.91 |
| Logd | 4.496 |
| Logp | 7.605 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 1.77E-05 |
| Ppb | 0.9969 |
| Vdss | 2.01 |
| Fu | 0.0042 |
| Cyp1a2-inh | 0.183 |
| Cyp1a2-sub | 0.171 |
| Cyp2c19-inh | 0.75 |
| Cyp2c19-sub | 0.061 |
| Cl | 8.639 |
| T12 | 0.547 |
| H-ht | 0.032 |
| Dili | 0.314 |
| Roa | 0.079 |
| Fdamdd | 0.035 |
| Skinsen | 0.967 |
| Ec | 0.005 |
| Ei | 0.893 |
| Respiratory | 0.506 |
| Bcf | 1.353 |
| Igc50 | 5.833 |
| Lc50 | 4.599 |
| Lc50dm | 5.555 |
| Nr-ar | 0.149 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.917 |
| Nr-aromatase | 0.576 |
| Nr-er | 0.961 |
| Nr-er-lbd | 0.895 |
| Nr-ppar-gamma | 0.955 |
| Sr-are | 0.91 |
| Sr-atad5 | 0.414 |
| Sr-hse | 0.853 |
| Sr-mmp | 0.988 |
| Sr-p53 | 0.897 |
| Vol | 503.434 |
| Dense | 0.904 |
| Flex | 1.462 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 6 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 4 |
| Qed | 0.16 |
| Synth | 2.125 |
| Fsp3 | 0.536 |
| Mce-18 | 11 |
| Natural product-likeness | -0.348 |
| Alarm nmr | 2 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |