| General Information | |
|---|---|
| ZINC ID | ZINC000059047988 |
| Molecular Weight (Da) | 456 |
| SMILES | CN(CCCC(=O)NCCO)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1 |
| Molecular Formula | C26N3O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.357 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 33 |
| LogP | 2.313 |
| Activity (Ki) in nM | 173.78 |
| 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 | 0.35365915 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.62 |
| Ilogp | 3.59 |
| Xlogp3 | 1.92 |
| Wlogp | 2.67 |
| Mlogp | 1.84 |
| Silicos-it log p | 3.65 |
| Consensus log p | 2.73 |
| Esol log s | -3.42 |
| Esol solubility (mg/ml) | 0.175 |
| Esol solubility (mol/l) | 0.000384 |
| Esol class | Soluble |
| Ali log s | -3.3 |
| Ali solubility (mg/ml) | 0.227 |
| Ali solubility (mol/l) | 0.000497 |
| Ali class | Soluble |
| Silicos-it logsw | -5.61 |
| Silicos-it solubility (mg/ml) | 0.00111 |
| Silicos-it solubility (mol/l) | 0.00000244 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.72 |
| 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 | 1 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.1 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.889 |
| Logd | 1.823 |
| Logp | 1.438 |
| F (20%) | 0.94 |
| F (30%) | 0.993 |
| Mdck | - |
| Ppb | 40.51% |
| Vdss | 1.69 |
| Fu | 40.73% |
| Cyp1a2-inh | 0.062 |
| Cyp1a2-sub | 0.59 |
| Cyp2c19-inh | 0.171 |
| Cyp2c19-sub | 0.577 |
| Cl | 5.529 |
| T12 | 0.504 |
| H-ht | 0.793 |
| Dili | 0.13 |
| Roa | 0.942 |
| Fdamdd | 0.878 |
| Skinsen | 0.316 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.016 |
| Bcf | 0.218 |
| Igc50 | 2.208 |
| Lc50 | 2.965 |
| Lc50dm | 5.063 |
| Nr-ar | 0.077 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.193 |
| Nr-aromatase | 0.059 |
| Nr-er | 0.35 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.019 |
| Sr-are | 0.422 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.017 |
| Sr-mmp | 0.079 |
| Sr-p53 | 0.012 |
| Vol | 476.359 |
| Dense | 0.956 |
| Flex | 0.435 |
| 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 | 0.641 |
| Synth | 3.251 |
| Fsp3 | 0.615 |
| Mce-18 | 78.857 |
| Natural product-likeness | -0.621 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |