| General Information | |
|---|---|
| ZINC ID | ZINC000096913500 |
| Molecular Weight (Da) | 370 |
| SMILES | CCCCCOc1ccccc1-c1cc(C(=O)NC2CCCCCC2)no1 |
| Molecular Formula | C22N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.636 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 27 |
| LogP | 5.768 |
| Activity (Ki) in nM | 11.22 |
| Polar Surface Area (PSA) | 64.36 |
| 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 | 1.08811247 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.55 |
| Ilogp | 4.21 |
| Xlogp3 | 5.76 |
| Wlogp | 5.36 |
| Mlogp | 3.06 |
| Silicos-it log p | 4.94 |
| Consensus log p | 4.67 |
| Esol log s | -5.47 |
| Esol solubility (mg/ml) | 1.25E-03 |
| Esol solubility (mol/l) | 3.36E-06 |
| Esol class | Moderately |
| Ali log s | -6.88 |
| Ali solubility (mg/ml) | 4.88E-05 |
| Ali solubility (mol/l) | 1.32E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.16 |
| Silicos-it solubility (mg/ml) | 2.54E-05 |
| Silicos-it solubility (mol/l) | 6.85E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.47 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.71 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.261 |
| Logd | 4.631 |
| Logp | 6.29 |
| F (20%) | 0.494 |
| F (30%) | 0.982 |
| Mdck | 1.59E-05 |
| Ppb | 0.9845 |
| Vdss | 1.663 |
| Fu | 0.0068 |
| Cyp1a2-inh | 0.705 |
| Cyp1a2-sub | 0.185 |
| Cyp2c19-inh | 0.818 |
| Cyp2c19-sub | 0.073 |
| Cl | 3.221 |
| T12 | 0.037 |
| H-ht | 0.593 |
| Dili | 0.944 |
| Roa | 0.489 |
| Fdamdd | 0.235 |
| Skinsen | 0.13 |
| Ec | 0.003 |
| Ei | 0.023 |
| Respiratory | 0.828 |
| Bcf | 1.521 |
| Igc50 | 5.104 |
| Lc50 | 5.92 |
| Lc50dm | 5.338 |
| Nr-ar | 0.081 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.94 |
| Nr-aromatase | 0.459 |
| Nr-er | 0.919 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.851 |
| Sr-are | 0.786 |
| Sr-atad5 | 0.935 |
| Sr-hse | 0.303 |
| Sr-mmp | 0.715 |
| Sr-p53 | 0.297 |
| Vol | 395.944 |
| Dense | 0.935 |
| Flex | 19 |
| Nstereo | 0.474 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.501 |
| Fsp3 | 2.144 |
| Mce-18 | 0.545 |
| Natural product-likeness | 36.176 |
| Alarm nmr | -1.177 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |