| General Information | |
|---|---|
| ZINC ID | ZINC000299871654 |
| Molecular Weight (Da) | 331 |
| SMILES | CCCCOc1cccc2cc(C(=O)N[C@H](C)CCC)c(=O)oc12 |
| Molecular Formula | C19N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 91.825 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 24 |
| LogP | 4.238 |
| Activity (Ki) in nM | 323.594 |
| Polar Surface Area (PSA) | 68.54 |
| 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 | 0.58809244 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.47 |
| Ilogp | 3.22 |
| Xlogp3 | 4.85 |
| Wlogp | 3.89 |
| Mlogp | 2.58 |
| Silicos-it log p | 4.55 |
| Consensus log p | 3.82 |
| Esol log s | -4.66 |
| Esol solubility (mg/ml) | 7.17E-03 |
| Esol solubility (mol/l) | 2.16E-05 |
| Esol class | Moderately |
| Ali log s | -6.02 |
| Ali solubility (mg/ml) | 3.14E-04 |
| Ali solubility (mol/l) | 9.48E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.56 |
| Silicos-it solubility (mg/ml) | 9.15E-05 |
| Silicos-it solubility (mol/l) | 2.76E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.88 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.638 |
| Logd | 4.104 |
| Logp | 4.261 |
| F (20%) | 0.004 |
| F (30%) | 0.787 |
| Mdck | 2.08E-05 |
| Ppb | 0.9645 |
| Vdss | 1.014 |
| Fu | 0.0594 |
| Cyp1a2-inh | 0.89 |
| Cyp1a2-sub | 0.563 |
| Cyp2c19-inh | 0.791 |
| Cyp2c19-sub | 0.289 |
| Cl | 2.846 |
| T12 | 0.178 |
| H-ht | 0.969 |
| Dili | 0.975 |
| Roa | 0.489 |
| Fdamdd | 0.245 |
| Skinsen | 0.165 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.051 |
| Bcf | 1.212 |
| Igc50 | 3.879 |
| Lc50 | 4.833 |
| Lc50dm | 4.232 |
| Nr-ar | 0.652 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.754 |
| Nr-aromatase | 0.816 |
| Nr-er | 0.181 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.595 |
| Sr-are | 0.384 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.019 |
| Sr-mmp | 0.482 |
| Sr-p53 | 0.45 |
| Vol | 350.406 |
| Dense | 0.945 |
| Flex | 13 |
| Nstereo | 0.692 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.588 |
| Fsp3 | 2.601 |
| Mce-18 | 0.474 |
| Natural product-likeness | 26 |
| Alarm nmr | -0.762 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |