| General Information | |
|---|---|
| ZINC ID | ZINC000071318461 |
| Molecular Weight (Da) | 343 |
| SMILES | O=C([C@H]1CNCCN1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21 |
| Molecular Formula | C20N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.278 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 25 |
| LogP | 0.914 |
| Activity (Ki) in nM | 61.66 |
| Polar Surface Area (PSA) | 64.6 |
| 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 | 0.68377882 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 2.44 |
| Xlogp3 | 1.21 |
| Wlogp | -0.02 |
| Mlogp | 1.48 |
| Silicos-it log p | 1.77 |
| Consensus log p | 1.38 |
| Esol log s | -2.71 |
| Esol solubility (mg/ml) | 6.68E-01 |
| Esol solubility (mol/l) | 1.94E-03 |
| Esol class | Soluble |
| Ali log s | -2.16 |
| Ali solubility (mg/ml) | 2.36E+00 |
| Ali solubility (mol/l) | 6.86E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -4.08 |
| Silicos-it solubility (mg/ml) | 2.86E-02 |
| Silicos-it solubility (mol/l) | 8.34E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.54 |
| 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 | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 0 |
| Synthetic accessibility | 3.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.522 |
| Logd | 1.814 |
| Logp | 1.665 |
| F (20%) | 0.985 |
| F (30%) | 0.414 |
| Mdck | 2.15E-06 |
| Ppb | 0.325 |
| Vdss | 0.959 |
| Fu | 0.6838 |
| Cyp1a2-inh | 0.015 |
| Cyp1a2-sub | 0.067 |
| Cyp2c19-inh | 0.049 |
| Cyp2c19-sub | 0.84 |
| Cl | 6.047 |
| T12 | 0.276 |
| H-ht | 0.938 |
| Dili | 0.046 |
| Roa | 0.476 |
| Fdamdd | 0.599 |
| Skinsen | 0.916 |
| Ec | 0.004 |
| Ei | 0.01 |
| Respiratory | 0.954 |
| Bcf | 0.395 |
| Igc50 | 2.498 |
| Lc50 | 3.036 |
| Lc50dm | 3.442 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.025 |
| Nr-aromatase | 0.009 |
| Nr-er | 0.151 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.423 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.036 |
| Sr-p53 | 0.018 |
| Vol | 360.275 |
| Dense | 0.953 |
| Flex | 24 |
| Nstereo | 0.125 |
| Nongenotoxic carcinogenicity | 4 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.756 |
| Fsp3 | 3.749 |
| Mce-18 | 0.65 |
| Natural product-likeness | 79.545 |
| Alarm nmr | 0.33 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |