| General Information | |
|---|---|
| ZINC ID | ZINC000059048345 |
| Molecular Weight (Da) | 468 |
| SMILES | CN(CCCC(=O)NC1COC1)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1 |
| Molecular Formula | C27N3O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.809 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 34 |
| LogP | 2.569 |
| Activity (Ki) in nM | 43.6516 |
| Polar Surface Area (PSA) | 72.8 |
| 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 | 0.605 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.63 |
| Ilogp | 4.04 |
| Xlogp3 | 2.3 |
| Wlogp | 3.08 |
| Mlogp | 2.04 |
| Silicos-it log p | 3.89 |
| Consensus log p | 3.07 |
| Esol log s | -3.79 |
| Esol solubility (mg/ml) | 0.0758 |
| Esol solubility (mol/l) | 0.000162 |
| Esol class | Soluble |
| Ali log s | -3.47 |
| Ali solubility (mg/ml) | 0.16 |
| Ali solubility (mol/l) | 0.000341 |
| Ali class | Soluble |
| Silicos-it logsw | -5.71 |
| Silicos-it solubility (mg/ml) | 0.00092 |
| Silicos-it solubility (mol/l) | 0.00000197 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.52 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 4.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.528 |
| Logd | 2.002 |
| Logp | 1.712 |
| F (20%) | 0.513 |
| F (30%) | 0.992 |
| Mdck | - |
| Ppb | 44.85% |
| Vdss | 1.408 |
| Fu | 21.88% |
| Cyp1a2-inh | 0.037 |
| Cyp1a2-sub | 0.542 |
| Cyp2c19-inh | 0.196 |
| Cyp2c19-sub | 0.516 |
| Cl | 4.395 |
| T12 | 0.299 |
| H-ht | 0.82 |
| Dili | 0.134 |
| Roa | 0.974 |
| Fdamdd | 0.911 |
| Skinsen | 0.496 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.019 |
| Bcf | 0.488 |
| Igc50 | 2.557 |
| Lc50 | 3.229 |
| Lc50dm | 5.231 |
| Nr-ar | 0.172 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.275 |
| Nr-aromatase | 0.083 |
| Nr-er | 0.333 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.052 |
| Sr-are | 0.423 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.019 |
| Sr-mmp | 0.235 |
| Sr-p53 | 0.028 |
| Vol | 485.098 |
| Dense | 0.963 |
| Flex | 0.333 |
| 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 | 0.679 |
| Synth | 3.372 |
| Fsp3 | 0.63 |
| Mce-18 | 95.727 |
| Natural product-likeness | -0.71 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |