| General Information | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000013685186 |
| Molecular Weight (Da) | 364 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)ONCCO |
| Molecular Formula | C22N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000013685186 |
| Molar Refractivity | 114.315 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 26 |
| LogP | 5.705 |
| Activity (Ki) in nM | 3467.37 |
| Polar Surface Area (PSA) | 58.56 |
| Pharmacokinetic Properties | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000013685186 |
| 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 | - |
| Oatp2b1 inhibitor | - |
| Oatp1b1 inhibitor | - |
| Oatp1b3 inhibitor | + |
| Mate1 inhibitor | - |
| Oct2 inhibitor | - |
| Bsep inhibitor | + |
| 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 | 0.7890805 |
| Pharmacokinetic Properties | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.93 |
| Xlogp3 | 5.86 |
| Wlogp | 5.17 |
| Mlogp | 4.69 |
| Silicos-it log p | 6.15 |
| Consensus log p | 5.03 |
| Esol log s | -6.94 |
| Esol solubility (mg/ml) | 0.0000575 |
| Esol solubility (mol/l) | 0.00000011 |
| Esol class | Poorly sol |
| Ali log s | -6.99 |
| Ali solubility (mg/ml) | 0.000052 |
| Ali solubility (mol/l) | 0.0000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.14 |
| Silicos-it solubility (mg/ml) | 0.00000036 |
| Silicos-it solubility (mol/l) | 7.21E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.2 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.66 |
| Pharmacokinetic Properties | |
|---|---|
| Logs | -2.925 |
| Logd | 1.828 |
| Logp | 1.024 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 96.66% |
| Vdss | 0.851 |
| Fu | 2.63% |
| Cyp1a2-inh | 0.329 |
| Cyp1a2-sub | 0.835 |
| Cyp2c19-inh | 0.502 |
| Cyp2c19-sub | 0.444 |
| Cl | 4.369 |
| T12 | 0.958 |
| H-ht | 0.375 |
| Dili | 0.014 |
| Roa | 0.003 |
| Fdamdd | 0.133 |
| Skinsen | 0.967 |
| Ec | 0.061 |
| Ei | 0.083 |
| Respiratory | 0.785 |
| Bcf | 1.106 |
| Igc50 | 4.977 |
| Lc50 | 3.028 |
| Lc50dm | 3.714 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.006 |
| Nr-aromatase | 0.046 |
| Nr-er | 0.077 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.758 |
| Sr-are | 0.756 |
| Sr-atad5 | 0.019 |
| Sr-hse | 0.915 |
| Sr-mmp | 0.047 |
| Sr-p53 | 0.93 |
| Vol | 413.253 |
| Dense | 0.879 |
| Flex | 3.6 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.213 |
| Synth | 3.143 |
| Fsp3 | 0.591 |
| Mce-18 | 0 |
| Natural product-likeness | 0.946 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |