| General Information | |
|---|---|
| ZINC ID | ZINC000201005641 |
| Molecular Weight (Da) | 368 |
| SMILES | CCCCCOc1cc(/C=C/C(=O)NCCc2ccncc2)ccc1OC |
| Molecular Formula | C22N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.39 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 27 |
| LogP | 3.905 |
| Activity (Ki) in nM | 43.652 |
| Polar Surface Area (PSA) | 60.45 |
| 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 | 1.034361 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.36 |
| Ilogp | 3.89 |
| Xlogp3 | 3.5 |
| Wlogp | 3.92 |
| Mlogp | 2.13 |
| Silicos-it log p | 5.07 |
| Consensus log p | 3.7 |
| Esol log s | -3.87 |
| Esol solubility (mg/ml) | 5.01E-02 |
| Esol solubility (mol/l) | 1.36E-04 |
| Esol class | Soluble |
| Ali log s | -4.45 |
| Ali solubility (mg/ml) | 1.30E-02 |
| Ali solubility (mol/l) | 3.53E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -7.26 |
| Silicos-it solubility (mg/ml) | 2.01E-05 |
| Silicos-it solubility (mol/l) | 5.45E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.06 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.07 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.412 |
| Logd | 3.732 |
| Logp | 3.863 |
| F (20%) | 0.135 |
| F (30%) | 0.28 |
| Mdck | 2.78E-05 |
| Ppb | 0.9456 |
| Vdss | 1.553 |
| Fu | 0.0248 |
| Cyp1a2-inh | 0.96 |
| Cyp1a2-sub | 0.516 |
| Cyp2c19-inh | 0.969 |
| Cyp2c19-sub | 0.253 |
| Cl | 8.152 |
| T12 | 0.646 |
| H-ht | 0.265 |
| Dili | 0.774 |
| Roa | 0.026 |
| Fdamdd | 0.103 |
| Skinsen | 0.919 |
| Ec | 0.003 |
| Ei | 0.043 |
| Respiratory | 0.425 |
| Bcf | 1.478 |
| Igc50 | 4.461 |
| Lc50 | 5.35 |
| Lc50dm | 5.179 |
| Nr-ar | 0.061 |
| Nr-ar-lbd | 0.028 |
| Nr-ahr | 0.867 |
| Nr-aromatase | 0.939 |
| Nr-er | 0.445 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.629 |
| Sr-are | 0.84 |
| Sr-atad5 | 0.961 |
| Sr-hse | 0.718 |
| Sr-mmp | 0.281 |
| Sr-p53 | 0.728 |
| Vol | 399.228 |
| Dense | 0.922 |
| Flex | 14 |
| Nstereo | 0.857 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 5 |
| Toxicophores | 3 |
| Qed | 2 |
| Synth | 0.48 |
| Fsp3 | 2.094 |
| Mce-18 | 0.364 |
| Natural product-likeness | 11 |
| Alarm nmr | -0.314 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 5 |
| Gsk | Rejected |
| Goldentriangle | Accepted |