| General Information | |
|---|---|
| ZINC ID | ZINC000084596803 |
| Molecular Weight (Da) | 403 |
| SMILES | CCCCn1c2c(cc(C(=O)NC3(C(=O)O)CCCCC3)c1=O)CCCCCC2 |
| Molecular Formula | C23N2O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.738 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 5.224 |
| Activity (Ki) in nM | 7.079 |
| Polar Surface Area (PSA) | 88.4 |
| 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 | 0.70990598 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.7 |
| Ilogp | 3.01 |
| Xlogp3 | 4.16 |
| Wlogp | 3.82 |
| Mlogp | 3.05 |
| Silicos-it log p | 4.21 |
| Consensus log p | 3.65 |
| Esol log s | -4.65 |
| Esol solubility (mg/ml) | 9.06E-03 |
| Esol solubility (mol/l) | 2.25E-05 |
| Esol class | Moderately |
| Ali log s | -5.72 |
| Ali solubility (mg/ml) | 7.59E-04 |
| Ali solubility (mol/l) | 1.89E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.33 |
| Silicos-it solubility (mg/ml) | 1.90E-03 |
| Silicos-it solubility (mol/l) | 4.73E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.8 |
| 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 | 0.56 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.909 |
| Logd | 3.141 |
| Logp | 4.622 |
| F (20%) | 0.987 |
| F (30%) | 0.985 |
| Mdck | 2.33E-05 |
| Ppb | 0.9487 |
| Vdss | 0.431 |
| Fu | 0.0254 |
| Cyp1a2-inh | 0.175 |
| Cyp1a2-sub | 0.379 |
| Cyp2c19-inh | 0.263 |
| Cyp2c19-sub | 0.34 |
| Cl | 1.578 |
| T12 | 0.244 |
| H-ht | 0.385 |
| Dili | 0.665 |
| Roa | 0.368 |
| Fdamdd | 0.815 |
| Skinsen | 0.257 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.24 |
| Bcf | 0.623 |
| Igc50 | 4.507 |
| Lc50 | 4.865 |
| Lc50dm | 4.203 |
| Nr-ar | 0.054 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.454 |
| Nr-aromatase | 0.038 |
| Nr-er | 0.24 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.826 |
| Sr-are | 0.44 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.05 |
| Sr-mmp | 0.312 |
| Sr-p53 | 0.642 |
| Vol | 424.667 |
| Dense | 0.947 |
| Flex | 22 |
| Nstereo | 0.318 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.757 |
| Fsp3 | 2.622 |
| Mce-18 | 0.696 |
| Natural product-likeness | 49.692 |
| Alarm nmr | -0.778 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |