| General Information | |
|---|---|
| ZINC ID | ZINC000013817266 |
| Molecular Weight (Da) | 426 |
| SMILES | CCCCCOc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)ccc1OC |
| Molecular Formula | C25N1O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.146 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 31 |
| LogP | 4.898 |
| Activity (Ki) in nM | 85.114 |
| Polar Surface Area (PSA) | 73.86 |
| 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 | 1.164451 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.02 |
| Xlogp3 | 5.27 |
| Wlogp | 4.07 |
| Mlogp | 3.08 |
| Silicos-it log p | 5.41 |
| Consensus log p | 4.37 |
| Esol log s | -5.16 |
| Esol solubility (mg/ml) | 2.94E-03 |
| Esol solubility (mol/l) | 6.91E-06 |
| Esol class | Moderately |
| Ali log s | -6.57 |
| Ali solubility (mg/ml) | 1.14E-04 |
| Ali solubility (mol/l) | 2.69E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.31 |
| Silicos-it solubility (mg/ml) | 2.09E-05 |
| Silicos-it solubility (mol/l) | 4.92E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.15 |
| 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 | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.265 |
| Logd | 4.126 |
| Logp | 4.18 |
| F (20%) | 0.122 |
| F (30%) | 0.52 |
| Mdck | 1.96E-05 |
| Ppb | 0.9864 |
| Vdss | 0.371 |
| Fu | 0.008 |
| Cyp1a2-inh | 0.52 |
| Cyp1a2-sub | 0.931 |
| Cyp2c19-inh | 0.925 |
| Cyp2c19-sub | 0.52 |
| Cl | 10.085 |
| T12 | 0.665 |
| H-ht | 0.493 |
| Dili | 0.816 |
| Roa | 0.135 |
| Fdamdd | 0.034 |
| Skinsen | 0.536 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.034 |
| Bcf | 1.194 |
| Igc50 | 4.66 |
| Lc50 | 5.275 |
| Lc50dm | 5.746 |
| Nr-ar | 0.19 |
| Nr-ar-lbd | 0.159 |
| Nr-ahr | 0.277 |
| Nr-aromatase | 0.11 |
| Nr-er | 0.391 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.964 |
| Sr-are | 0.261 |
| Sr-atad5 | 0.041 |
| Sr-hse | 0.044 |
| Sr-mmp | 0.116 |
| Sr-p53 | 0.15 |
| Vol | 455.063 |
| Dense | 0.934 |
| Flex | 15 |
| Nstereo | 0.933 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.283 |
| Fsp3 | 2.431 |
| Mce-18 | 0.4 |
| Natural product-likeness | 13 |
| Alarm nmr | -0.069 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |