| General Information | |
|---|---|
| ZINC ID | ZINC000028649234 |
| Molecular Weight (Da) | 432 |
| SMILES | CCCCCCc1ccc(OCCCCCCCCCCC(=O)NCC2CC2)cc1O |
| Molecular Formula | C27N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.668 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 31 |
| LogP | 7.956 |
| Activity (Ki) in nM | 2884.032 |
| 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 | 0.87812185 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.74 |
| Ilogp | 5.58 |
| Xlogp3 | 8.27 |
| Wlogp | 6.87 |
| Mlogp | 4.33 |
| Silicos-it log p | 7.91 |
| Consensus log p | 6.59 |
| Esol log s | -6.55 |
| Esol solubility (mg/ml) | 1.22E-04 |
| Esol solubility (mol/l) | 2.82E-07 |
| Esol class | Poorly sol |
| Ali log s | -9.36 |
| Ali solubility (mg/ml) | 1.87E-07 |
| Ali solubility (mol/l) | 4.34E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.92 |
| Silicos-it solubility (mg/ml) | 5.20E-07 |
| Silicos-it solubility (mol/l) | 1.21E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.06 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 3.54 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.227 |
| Logd | 4.775 |
| Logp | 8.016 |
| F (20%) | 0.986 |
| F (30%) | 0.999 |
| Mdck | 1.48E-05 |
| Ppb | 0.9862 |
| Vdss | 1.876 |
| Fu | 0.007 |
| Cyp1a2-inh | 0.112 |
| Cyp1a2-sub | 0.225 |
| Cyp2c19-inh | 0.502 |
| Cyp2c19-sub | 0.064 |
| Cl | 7.019 |
| T12 | 0.239 |
| H-ht | 0.315 |
| Dili | 0.269 |
| Roa | 0.052 |
| Fdamdd | 0.117 |
| Skinsen | 0.953 |
| Ec | 0.003 |
| Ei | 0.082 |
| Respiratory | 0.423 |
| Bcf | 1.17 |
| Igc50 | 5.72 |
| Lc50 | 3.913 |
| Lc50dm | 5.741 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.721 |
| Nr-aromatase | 0.507 |
| Nr-er | 0.423 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.613 |
| Sr-are | 0.722 |
| Sr-atad5 | 0.064 |
| Sr-hse | 0.816 |
| Sr-mmp | 0.939 |
| Sr-p53 | 0.231 |
| Vol | 485.257 |
| Dense | 0.889 |
| Flex | 10 |
| Nstereo | 2 |
| 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 | 0.233 |
| Fsp3 | 2.246 |
| Mce-18 | 0.741 |
| Natural product-likeness | 23.404 |
| Alarm nmr | -0.114 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |