| General Information | |
|---|---|
| ZINC ID | ZINC000013685184 |
| Molecular Weight (Da) | 364 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)N(O)CCO |
| Molecular Formula | C22N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.443 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 26 |
| LogP | 5.466 |
| Activity (Ki) in nM | 1905.461 |
| Polar Surface Area (PSA) | 60.77 |
| 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 | 0.64314556 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.59 |
| Ilogp | 2.82 |
| Xlogp3 | 2.74 |
| Wlogp | 5.34 |
| Mlogp | 2.54 |
| Silicos-it log p | 3.03 |
| Consensus log p | 2.77 |
| Esol log s | -3.59 |
| Esol solubility (mg/ml) | 0.0882 |
| Esol solubility (mol/l) | 0.000257 |
| Esol class | Soluble |
| Ali log s | -3.89 |
| Ali solubility (mg/ml) | 0.0439 |
| Ali solubility (mol/l) | 0.000128 |
| Ali class | Soluble |
| Silicos-it logsw | -4.98 |
| Silicos-it solubility (mg/ml) | 0.00358 |
| Silicos-it solubility (mol/l) | 0.0000104 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.44 |
| 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 | 0 |
| Synthetic accessibility | 3.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.116 |
| Logd | 1.579 |
| Logp | 1.638 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 0.00011672 |
| Ppb | 0.972 |
| Vdss | 0.808 |
| Fu | 0.0181 |
| Cyp1a2-inh | 0.15 |
| Cyp1a2-sub | 0.918 |
| Cyp2c19-inh | 0.351 |
| Cyp2c19-sub | 0.211 |
| Cl | 4.98 |
| T12 | 0.896 |
| H-ht | 0.364 |
| Dili | 0.018 |
| Roa | 0.002 |
| Fdamdd | 0.07 |
| Skinsen | 0.968 |
| Ec | 0.007 |
| Ei | 0.121 |
| Respiratory | 0.757 |
| Bcf | 1.312 |
| Igc50 | 4.818 |
| Lc50 | 2.854 |
| Lc50dm | 3.773 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.013 |
| Nr-aromatase | 0.636 |
| Nr-er | 0.094 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.927 |
| Sr-are | 0.763 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.937 |
| Sr-mmp | 0.207 |
| Sr-p53 | 0.94 |
| Vol | 413.253 |
| Dense | 0.879 |
| Flex | 3.4 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.168 |
| Synth | 3.12 |
| Fsp3 | 0.591 |
| Mce-18 | 0 |
| Natural product-likeness | 0.831 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 1 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |