| General Information | |
|---|---|
| ZINC ID | ZINC000058498998 |
| Molecular Weight (Da) | 426 |
| SMILES | C[C@H]1CN(C(=O)c2cn3c4c(cccc24)OC[C@H]3C2CCCCC2)C[C@@H](C)N1CCO |
| Molecular Formula | C25N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.384 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 3.708 |
| Activity (Ki) in nM | 6.3096 |
| Polar Surface Area (PSA) | 57.94 |
| 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 | 0.705 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.64 |
| Ilogp | 3.81 |
| Xlogp3 | 3.54 |
| Wlogp | 2.92 |
| Mlogp | 2.38 |
| Silicos-it log p | 2.59 |
| Consensus log p | 3.05 |
| Esol log s | -4.59 |
| Esol solubility (mg/ml) | 0.0109 |
| Esol solubility (mol/l) | 0.0000255 |
| Esol class | Moderately |
| Ali log s | -4.44 |
| Ali solubility (mg/ml) | 0.0154 |
| Ali solubility (mol/l) | 0.0000362 |
| Ali class | Moderately |
| Silicos-it logsw | -4.13 |
| Silicos-it solubility (mg/ml) | 0.0313 |
| Silicos-it solubility (mol/l) | 0.0000736 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.38 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.084 |
| Logd | 3.551 |
| Logp | 4.149 |
| F (20%) | 0.932 |
| F (30%) | 0.013 |
| Mdck | - |
| Ppb | 83.39% |
| Vdss | 1.003 |
| Fu | 12.87% |
| Cyp1a2-inh | 0.193 |
| Cyp1a2-sub | 0.221 |
| Cyp2c19-inh | 0.571 |
| Cyp2c19-sub | 0.841 |
| Cl | 4.503 |
| T12 | 0.044 |
| H-ht | 0.995 |
| Dili | 0.934 |
| Roa | 0.023 |
| Fdamdd | 0.924 |
| Skinsen | 0.425 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.927 |
| Bcf | 1.076 |
| Igc50 | 4.513 |
| Lc50 | 4.421 |
| Lc50dm | 3.782 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.001 |
| Nr-ahr | 0.019 |
| Nr-aromatase | 0.005 |
| Nr-er | 0.429 |
| Nr-er-lbd | 0.018 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.596 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.05 |
| Sr-p53 | 0.011 |
| Vol | 444.352 |
| Dense | 0.957 |
| Flex | 0.185 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.812 |
| Synth | 3.821 |
| Fsp3 | 0.64 |
| Mce-18 | 96.805 |
| Natural product-likeness | -0.399 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |