| General Information | |
|---|---|
| ZINC ID | ZINC000084586613 |
| Molecular Weight (Da) | 429 |
| SMILES | O=C(NC1(C(=O)O)CCCC1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2 |
| Molecular Formula | C25N2O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.009 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 5.628 |
| Activity (Ki) in nM | 14.125 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.68827801 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.72 |
| Ilogp | 3.44 |
| Xlogp3 | 4.74 |
| Wlogp | 4.21 |
| Mlogp | 3.47 |
| Silicos-it log p | 4.34 |
| Consensus log p | 4.04 |
| Esol log s | -5.23 |
| Esol solubility (mg/ml) | 0.00252 |
| Esol solubility (mol/l) | 0.00000588 |
| Esol class | Moderately |
| Ali log s | -6.33 |
| Ali solubility (mg/ml) | 0.000202 |
| Ali solubility (mol/l) | 0.00000047 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.26 |
| Silicos-it solubility (mg/ml) | 0.00234 |
| Silicos-it solubility (mol/l) | 0.00000547 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.55 |
| 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 | 3.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.972 |
| Logd | 3.477 |
| Logp | 5.379 |
| F (20%) | 0.993 |
| F (30%) | 0.995 |
| Mdck | 2.32E-05 |
| Ppb | 0.9614 |
| Vdss | 0.402 |
| Fu | 0.0099 |
| Cyp1a2-inh | 0.131 |
| Cyp1a2-sub | 0.221 |
| Cyp2c19-inh | 0.363 |
| Cyp2c19-sub | 0.223 |
| Cl | 1.333 |
| T12 | 0.151 |
| H-ht | 0.824 |
| Dili | 0.592 |
| Roa | 0.436 |
| Fdamdd | 0.929 |
| Skinsen | 0.4 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.496 |
| Bcf | 0.799 |
| Igc50 | 4.849 |
| Lc50 | 3.899 |
| Lc50dm | 4.407 |
| Nr-ar | 0.072 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.376 |
| Nr-aromatase | 0.117 |
| Nr-er | 0.28 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.938 |
| Sr-are | 0.414 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.322 |
| Sr-mmp | 0.474 |
| Sr-p53 | 0.747 |
| Vol | 450.702 |
| Dense | 0.95 |
| Flex | 0.222 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.735 |
| Synth | 2.7 |
| Fsp3 | 0.72 |
| Mce-18 | 64.186 |
| Natural product-likeness | -0.725 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |