| General Information | |
|---|---|
| ZINC ID | ZINC000058487380 |
| Molecular Weight (Da) | 440 |
| SMILES | COCCN1[C@@H](C)CN(C(=O)c2cn3c4c(cccc24)OC[C@H]3C2CCCCC2)C[C@H]1C |
| Molecular Formula | C26N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.136 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 4.117 |
| Activity (Ki) in nM | 5.0119 |
| Polar Surface Area (PSA) | 46.94 |
| 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 | 0.731 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.88 |
| Xlogp3 | 4.07 |
| Wlogp | 3.57 |
| Mlogp | 2.58 |
| Silicos-it log p | 3.13 |
| Consensus log p | 3.45 |
| Esol log s | -4.94 |
| Esol solubility (mg/ml) | 0.00503 |
| Esol solubility (mol/l) | 0.0000114 |
| Esol class | Moderately |
| Ali log s | -4.76 |
| Ali solubility (mg/ml) | 0.00763 |
| Ali solubility (mol/l) | 0.0000174 |
| Ali class | Moderately |
| Silicos-it logsw | -4.82 |
| Silicos-it solubility (mg/ml) | 0.00662 |
| Silicos-it solubility (mol/l) | 0.0000151 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.09 |
| 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 | 4.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.556 |
| Logd | 3.743 |
| Logp | 4.609 |
| F (20%) | 0.948 |
| F (30%) | 0.862 |
| Mdck | - |
| Ppb | 87.31% |
| Vdss | 1.199 |
| Fu | 7.38% |
| Cyp1a2-inh | 0.116 |
| Cyp1a2-sub | 0.158 |
| Cyp2c19-inh | 0.651 |
| Cyp2c19-sub | 0.914 |
| Cl | 3.981 |
| T12 | 0.025 |
| H-ht | 0.995 |
| Dili | 0.928 |
| Roa | 0.048 |
| Fdamdd | 0.915 |
| Skinsen | 0.414 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.91 |
| Bcf | 1.803 |
| Igc50 | 4.583 |
| Lc50 | 4.518 |
| Lc50dm | 4.263 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.001 |
| Nr-ahr | 0.022 |
| Nr-aromatase | 0.007 |
| Nr-er | 0.413 |
| Nr-er-lbd | 0.056 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.581 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.095 |
| Sr-p53 | 0.014 |
| Vol | 461.648 |
| Dense | 0.952 |
| Flex | 0.222 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.696 |
| Synth | 3.802 |
| Fsp3 | 0.654 |
| Mce-18 | 96.07 |
| Natural product-likeness | -0.659 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |