| General Information | |
|---|---|
| ZINC ID | ZINC000013676030 |
| Molecular Weight (Da) | 351 |
| SMILES | CCCCCCc1ccc(OCCCCCC(=O)NCCO)cc1O |
| Molecular Formula | C20N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.013 |
| HBA | 4 |
| HBD | 3 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 25 |
| LogP | 4.316 |
| Activity (Ki) in nM | 6456.542 |
| 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 | |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.76198166 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.73 |
| Xlogp3 | 4.14 |
| Wlogp | 3.56 |
| Mlogp | 2.41 |
| Silicos-it log p | 4.7 |
| Consensus log p | 3.71 |
| Esol log s | -3.81 |
| Esol solubility (mg/ml) | 5.38E-02 |
| Esol solubility (mol/l) | 1.53E-04 |
| Esol class | Soluble |
| Ali log s | -5.5 |
| Ali solubility (mg/ml) | 1.11E-03 |
| Ali solubility (mol/l) | 3.15E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.19 |
| Silicos-it solubility (mg/ml) | 2.26E-04 |
| Silicos-it solubility (mol/l) | 6.43E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.5 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 2.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.568 |
| Logd | 3.662 |
| Logp | 3.9 |
| F (20%) | 0.999 |
| F (30%) | 0.999 |
| Mdck | 2.99E-05 |
| Ppb | 0.9425 |
| Vdss | 0.695 |
| Fu | 0.049 |
| Cyp1a2-inh | 0.678 |
| Cyp1a2-sub | 0.409 |
| Cyp2c19-inh | 0.693 |
| Cyp2c19-sub | 0.115 |
| Cl | 11.056 |
| T12 | 0.809 |
| H-ht | 0.149 |
| Dili | 0.033 |
| Roa | 0.049 |
| Fdamdd | 0.026 |
| Skinsen | 0.933 |
| Ec | 0.003 |
| Ei | 0.062 |
| Respiratory | 0.041 |
| Bcf | 0.662 |
| Igc50 | 4.762 |
| Lc50 | 4.757 |
| Lc50dm | 4.889 |
| Nr-ar | 0.059 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.724 |
| Nr-aromatase | 0.84 |
| Nr-er | 0.319 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.286 |
| Sr-are | 0.494 |
| Sr-atad5 | 0.289 |
| Sr-hse | 0.694 |
| Sr-mmp | 0.799 |
| Sr-p53 | 0.841 |
| Vol | 381.532 |
| Dense | 0.921 |
| Flex | 7 |
| Nstereo | 2.143 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.448 |
| Fsp3 | 2.11 |
| Mce-18 | 0.65 |
| Natural product-likeness | 7 |
| Alarm nmr | -0.003 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |