| General Information | |
|---|---|
| ZINC ID | ZINC000101301727 |
| Molecular Weight (Da) | 379 |
| SMILES | O=C(c1cn(CCN2CCOCC2)c2ccccc12)C12C[C@@H]3CC1C[C@H](C3)C2 |
| Molecular Formula | C24N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.562 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 3.768 |
| Activity (Ki) in nM | 22.387 |
| Polar Surface Area (PSA) | 34.47 |
| 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 | 0.86479514 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.62 |
| Ilogp | 3.98 |
| Xlogp3 | 5.97 |
| Wlogp | 3.6 |
| Mlogp | 4.32 |
| Silicos-it log p | 5.12 |
| Consensus log p | 5.06 |
| Esol log s | -6.2 |
| Esol solubility (mg/ml) | 2.71E-04 |
| Esol solubility (mol/l) | 6.36E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.89 |
| Ali solubility (mg/ml) | 5.55E-05 |
| Ali solubility (mol/l) | 1.30E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.21 |
| Silicos-it solubility (mg/ml) | 2.60E-05 |
| Silicos-it solubility (mol/l) | 6.10E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.66 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.21 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.156 |
| Logd | 4.225 |
| Logp | 4.404 |
| F (20%) | 0.014 |
| F (30%) | 0.012 |
| Mdck | 2.20E-05 |
| Ppb | 0.5558 |
| Vdss | 2.68 |
| Fu | 0.327 |
| Cyp1a2-inh | 0.226 |
| Cyp1a2-sub | 0.57 |
| Cyp2c19-inh | 0.618 |
| Cyp2c19-sub | 0.636 |
| Cl | 6.714 |
| T12 | 0.018 |
| H-ht | 0.76 |
| Dili | 0.044 |
| Roa | 0.92 |
| Fdamdd | 0.957 |
| Skinsen | 0.297 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.673 |
| Bcf | 1.168 |
| Igc50 | 2.755 |
| Lc50 | 3.645 |
| Lc50dm | 3.968 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.825 |
| Nr-aromatase | 0.059 |
| Nr-er | 0.491 |
| Nr-er-lbd | 0.051 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.604 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.281 |
| Sr-mmp | 0.049 |
| Sr-p53 | 0.518 |
| Vol | 398.713 |
| Dense | 0.949 |
| Flex | 28 |
| Nstereo | 0.179 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.738 |
| Fsp3 | 4.494 |
| Mce-18 | 0.625 |
| Natural product-likeness | 110 |
| Alarm nmr | -0.796 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |