| General Information | |
|---|---|
| ZINC ID | ZINC000096928372 |
| Molecular Weight (Da) | 340 |
| SMILES | CCCCn1c2c(cc(C(=O)NCc3ccccc3)c1=O)COCC2 |
| Molecular Formula | C20N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.362 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 25 |
| LogP | 3.011 |
| Activity (Ki) in nM | 204.174 |
| Polar Surface Area (PSA) | 60.33 |
| 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 | 0.98247659 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.08 |
| Xlogp3 | 2.42 |
| Wlogp | 2.35 |
| Mlogp | 2.24 |
| Silicos-it log p | 3.92 |
| Consensus log p | 2.8 |
| Esol log s | -3.37 |
| Esol solubility (mg/ml) | 1.46E-01 |
| Esol solubility (mol/l) | 4.28E-04 |
| Esol class | Soluble |
| Ali log s | -3.33 |
| Ali solubility (mg/ml) | 1.59E-01 |
| Ali solubility (mol/l) | 4.68E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -6.17 |
| Silicos-it solubility (mg/ml) | 2.31E-04 |
| Silicos-it solubility (mol/l) | 6.79E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.66 |
| 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 | 0 |
| Leadlikeness number of violations | 0 |
| Synthetic accessibility | 3.1 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.472 |
| Logd | 2.877 |
| Logp | 2.697 |
| F (20%) | 0.053 |
| F (30%) | 0.971 |
| Mdck | 3.08E-05 |
| Ppb | 0.877 |
| Vdss | 1.127 |
| Fu | 0.0896 |
| Cyp1a2-inh | 0.709 |
| Cyp1a2-sub | 0.19 |
| Cyp2c19-inh | 0.805 |
| Cyp2c19-sub | 0.443 |
| Cl | 5.454 |
| T12 | 0.479 |
| H-ht | 0.747 |
| Dili | 0.259 |
| Roa | 0.45 |
| Fdamdd | 0.038 |
| Skinsen | 0.146 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.036 |
| Bcf | 0.976 |
| Igc50 | 3.594 |
| Lc50 | 4.538 |
| Lc50dm | 5.038 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.601 |
| Nr-aromatase | 0.053 |
| Nr-er | 0.162 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.043 |
| Sr-are | 0.128 |
| Sr-atad5 | 0.028 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.03 |
| Sr-p53 | 0.017 |
| Vol | 358.716 |
| Dense | 0.948 |
| Flex | 19 |
| Nstereo | 0.368 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.879 |
| Fsp3 | 2.345 |
| Mce-18 | 0.4 |
| Natural product-likeness | 35.429 |
| Alarm nmr | -1.205 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |