| General Information | |
|---|---|
| ZINC ID | ZINC000084758144 |
| Molecular Weight (Da) | 470 |
| SMILES | CCN(CCCC(=O)NCCO)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1 |
| Molecular Formula | C27N3O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.105 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 34 |
| LogP | 2.662 |
| Activity (Ki) in nM | 30.903 |
| Polar Surface Area (PSA) | 83.8 |
| 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 | 0.402 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.63 |
| Ilogp | 3.75 |
| Xlogp3 | 2.29 |
| Wlogp | 3.06 |
| Mlogp | 2.04 |
| Silicos-it log p | 4.06 |
| Consensus log p | 3.04 |
| Esol log s | -3.66 |
| Esol solubility (mg/ml) | 0.102 |
| Esol solubility (mol/l) | 0.000217 |
| Esol class | Soluble |
| Ali log s | -3.69 |
| Ali solubility (mg/ml) | 0.0965 |
| Ali solubility (mol/l) | 0.000205 |
| Ali class | Soluble |
| Silicos-it logsw | -6 |
| Silicos-it solubility (mg/ml) | 0.000466 |
| Silicos-it solubility (mol/l) | 0.00000099 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.54 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.22 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.207 |
| Logd | 2.12 |
| Logp | 1.938 |
| F (20%) | 0.777 |
| F (30%) | 0.979 |
| Mdck | - |
| Ppb | 43.08% |
| Vdss | 1.617 |
| Fu | 34.13% |
| Cyp1a2-inh | 0.068 |
| Cyp1a2-sub | 0.415 |
| Cyp2c19-inh | 0.195 |
| Cyp2c19-sub | 0.376 |
| Cl | 6.275 |
| T12 | 0.489 |
| H-ht | 0.874 |
| Dili | 0.138 |
| Roa | 0.926 |
| Fdamdd | 0.816 |
| Skinsen | 0.38 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.024 |
| Bcf | 0.292 |
| Igc50 | 2.353 |
| Lc50 | 2.982 |
| Lc50dm | 5.116 |
| Nr-ar | 0.121 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.185 |
| Nr-aromatase | 0.049 |
| Nr-er | 0.339 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.025 |
| Sr-are | 0.365 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.045 |
| Sr-p53 | 0.009 |
| Vol | 493.655 |
| Dense | 0.951 |
| Flex | 0.478 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.591 |
| Synth | 3.269 |
| Fsp3 | 0.63 |
| Mce-18 | 78.409 |
| Natural product-likeness | -0.692 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |