| General Information | |
|---|---|
| ZINC ID | ZINC000013676062 |
| Molecular Weight (Da) | 488 |
| SMILES | CCCCCCc1ccc(O)cc1OCCCCCCCCCCCCCCCC(=O)NC1CC1 |
| Molecular Formula | C31N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 146.941 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 35 |
| LogP | 9.907 |
| Activity (Ki) in nM | 2511.886 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 1.00594115 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.77 |
| Ilogp | 6.25 |
| Xlogp3 | 10.79 |
| Wlogp | 8.57 |
| Mlogp | 5.1 |
| Silicos-it log p | 9.61 |
| Consensus log p | 8.06 |
| Esol log s | -8.2 |
| Esol solubility (mg/ml) | 0.00000304 |
| Esol solubility (mol/l) | 6.24E-09 |
| Esol class | Poorly sol |
| Ali log s | -11.98 |
| Ali solubility (mg/ml) | 5.13E-10 |
| Ali solubility (mol/l) | 1.05E-12 |
| Ali class | Insoluble |
| Silicos-it logsw | -10.48 |
| Silicos-it solubility (mg/ml) | 1.62E-08 |
| Silicos-it solubility (mol/l) | 3.31E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -1.61 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 4 |
| 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 | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.05 |
| Logd | 5.009 |
| Logp | 9.444 |
| F (20%) | 0.946 |
| F (30%) | 1 |
| Mdck | 1.13E-05 |
| Ppb | 0.9827 |
| Vdss | 1.951 |
| Fu | 0.0068 |
| Cyp1a2-inh | 0.087 |
| Cyp1a2-sub | 0.185 |
| Cyp2c19-inh | 0.367 |
| Cyp2c19-sub | 0.056 |
| Cl | 5.629 |
| T12 | 0.17 |
| H-ht | 0.103 |
| Dili | 0.162 |
| Roa | 0.074 |
| Fdamdd | 0.061 |
| Skinsen | 0.964 |
| Ec | 0.003 |
| Ei | 0.064 |
| Respiratory | 0.73 |
| Bcf | 0.914 |
| Igc50 | 5.951 |
| Lc50 | 3.658 |
| Lc50dm | 5.747 |
| Nr-ar | 0.221 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.188 |
| Nr-aromatase | 0.351 |
| Nr-er | 0.499 |
| Nr-er-lbd | 0.051 |
| Nr-ppar-gamma | 0.831 |
| Sr-are | 0.741 |
| Sr-atad5 | 0.025 |
| Sr-hse | 0.616 |
| Sr-mmp | 0.926 |
| Sr-p53 | 0.133 |
| Vol | 554.441 |
| Dense | 0.879 |
| Flex | 2.4 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.152 |
| Synth | 2.348 |
| Fsp3 | 0.774 |
| Mce-18 | 23.2 |
| Natural product-likeness | -0.092 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |