| General Information | |
|---|---|
| ZINC ID | ZINC000071296370 |
| Molecular Weight (Da) | 336 |
| SMILES | O=C(c1ccccc1)N1CC[C@](O)(c2cccnc2)[C@H]2CCCC[C@@H]21 |
| Molecular Formula | C21N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.659 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 25 |
| LogP | 2.4 |
| Activity (Ki) in nM | 933.254 |
| Polar Surface Area (PSA) | 53.43 |
| 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 | 0.75311648 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 2.9 |
| Xlogp3 | 2.82 |
| Wlogp | 2.88 |
| Mlogp | 2.55 |
| Silicos-it log p | 3.02 |
| Consensus log p | 2.84 |
| Esol log s | -3.86 |
| Esol solubility (mg/ml) | 4.65E-02 |
| Esol solubility (mol/l) | 1.38E-04 |
| Esol class | Soluble |
| Ali log s | -3.6 |
| Ali solubility (mg/ml) | 8.46E-02 |
| Ali solubility (mol/l) | 2.51E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.25 |
| Silicos-it solubility (mg/ml) | 1.91E-03 |
| Silicos-it solubility (mol/l) | 5.68E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.35 |
| 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 | 3.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.504 |
| Logd | 2.579 |
| Logp | 2.495 |
| F (20%) | 0.458 |
| F (30%) | 0.014 |
| Mdck | 2.06E-05 |
| Ppb | 0.8 |
| Vdss | 1.65 |
| Fu | 0.1095 |
| Cyp1a2-inh | 0.224 |
| Cyp1a2-sub | 0.438 |
| Cyp2c19-inh | 0.841 |
| Cyp2c19-sub | 0.556 |
| Cl | 2.372 |
| T12 | 0.36 |
| H-ht | 0.15 |
| Dili | 0.611 |
| Roa | 0.056 |
| Fdamdd | 0.172 |
| Skinsen | 0.935 |
| Ec | 0.004 |
| Ei | 0.202 |
| Respiratory | 0.888 |
| Bcf | 0.481 |
| Igc50 | 3.474 |
| Lc50 | 3.752 |
| Lc50dm | 3.574 |
| Nr-ar | 0.097 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.179 |
| Nr-aromatase | 0.92 |
| Nr-er | 0.187 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.166 |
| Sr-atad5 | 0.024 |
| Sr-hse | 0.079 |
| Sr-mmp | 0.479 |
| Sr-p53 | 0.02 |
| Vol | 358.665 |
| Dense | 0.937 |
| Flex | 24 |
| Nstereo | 0.125 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.915 |
| Fsp3 | 3.218 |
| Mce-18 | 0.429 |
| Natural product-likeness | 75.6 |
| Alarm nmr | -0.228 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |