| General Information | |
|---|---|
| ZINC ID | ZINC000028649174 |
| Molecular Weight (Da) | 362 |
| SMILES | CCCCCc1cc(O)cc(OCCCCCCCC(=O)NC2CC2)c1 |
| Molecular Formula | C22N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.532 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 26 |
| LogP | 5.801 |
| Activity (Ki) in nM | 15.8489 |
| Polar Surface Area (PSA) | 58.56 |
| 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 | 1.098 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 4.34 |
| Xlogp3 | 5.92 |
| Wlogp | 5.06 |
| Mlogp | 3.29 |
| Silicos-it log p | 5.81 |
| Consensus log p | 4.88 |
| Esol log s | -4.99 |
| Esol solubility (mg/ml) | 0.00368 |
| Esol solubility (mol/l) | 0.0000102 |
| Esol class | Moderately |
| Ali log s | -6.92 |
| Ali solubility (mg/ml) | 0.0000431 |
| Ali solubility (mol/l) | 0.00000011 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.96 |
| Silicos-it solubility (mg/ml) | 0.0000401 |
| Silicos-it solubility (mol/l) | 0.00000011 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.3 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.97 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.111 |
| Logd | 4.325 |
| Logp | 5.74 |
| F (20%) | 0.996 |
| F (30%) | 0.999 |
| Mdck | - |
| Ppb | 97.59% |
| Vdss | 0.692 |
| Fu | 1.60% |
| Cyp1a2-inh | 0.672 |
| Cyp1a2-sub | 0.491 |
| Cyp2c19-inh | 0.896 |
| Cyp2c19-sub | 0.137 |
| Cl | 8.961 |
| T12 | 0.53 |
| H-ht | 0.27 |
| Dili | 0.041 |
| Roa | 0.228 |
| Fdamdd | 0.705 |
| Skinsen | 0.945 |
| Ec | 0.003 |
| Ei | 0.066 |
| Respiratory | 0.117 |
| Bcf | 0.707 |
| Igc50 | 5 |
| Lc50 | 4.707 |
| Lc50dm | 5.215 |
| Nr-ar | 0.252 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.645 |
| Nr-aromatase | 0.165 |
| Nr-er | 0.766 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.902 |
| Sr-are | 0.613 |
| Sr-atad5 | 0.083 |
| Sr-hse | 0.602 |
| Sr-mmp | 0.943 |
| Sr-p53 | 0.444 |
| Vol | 398.777 |
| Dense | 0.906 |
| Flex | 1.5 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.452 |
| Synth | 2.144 |
| Fsp3 | 0.682 |
| Mce-18 | 23.784 |
| Natural product-likeness | -0.111 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |