| General Information | |
|---|---|
| ZINC ID | ZINC000071316859 |
| Molecular Weight (Da) | 375 |
| SMILES | O=C(c1cccc2[nH]cnc12)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21 |
| Molecular Formula | C23N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.953 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 28 |
| LogP | 2.733 |
| Activity (Ki) in nM | 34.674 |
| Polar Surface Area (PSA) | 69.22 |
| 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 | 0.69030582 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.39 |
| Ilogp | 2.47 |
| Xlogp3 | 3.46 |
| Wlogp | 3.37 |
| Mlogp | 2.95 |
| Silicos-it log p | 3.54 |
| Consensus log p | 3.16 |
| Esol log s | -4.55 |
| Esol solubility (mg/ml) | 1.07E-02 |
| Esol solubility (mol/l) | 2.84E-05 |
| Esol class | Moderately |
| Ali log s | -4.6 |
| Ali solubility (mg/ml) | 9.53E-03 |
| Ali solubility (mol/l) | 2.54E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.1 |
| Silicos-it solubility (mg/ml) | 2.96E-04 |
| Silicos-it solubility (mol/l) | 7.87E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.13 |
| 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 | 1 |
| Synthetic accessibility | 3.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.958 |
| Logd | 3.01 |
| Logp | 3.371 |
| F (20%) | 0.63 |
| F (30%) | 0.011 |
| Mdck | 1.84E-05 |
| Ppb | 0.9055 |
| Vdss | 1.757 |
| Fu | 0.0424 |
| Cyp1a2-inh | 0.231 |
| Cyp1a2-sub | 0.283 |
| Cyp2c19-inh | 0.901 |
| Cyp2c19-sub | 0.475 |
| Cl | 4.294 |
| T12 | 0.195 |
| H-ht | 0.945 |
| Dili | 0.599 |
| Roa | 0.69 |
| Fdamdd | 0.861 |
| Skinsen | 0.706 |
| Ec | 0.004 |
| Ei | 0.182 |
| Respiratory | 0.975 |
| Bcf | 0.481 |
| Igc50 | 3.71 |
| Lc50 | 3.964 |
| Lc50dm | 5.035 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.795 |
| Nr-aromatase | 0.947 |
| Nr-er | 0.325 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.51 |
| Sr-are | 0.521 |
| Sr-atad5 | 0.118 |
| Sr-hse | 0.397 |
| Sr-mmp | 0.8 |
| Sr-p53 | 0.618 |
| Vol | 393.061 |
| Dense | 0.955 |
| Flex | 28 |
| Nstereo | 0.107 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.715 |
| Fsp3 | 3.469 |
| Mce-18 | 0.391 |
| Natural product-likeness | 92.625 |
| Alarm nmr | -0.179 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |