| General Information | |
|---|---|
| ZINC ID | ZINC000071315799 |
| Molecular Weight (Da) | 337 |
| SMILES | O=C(c1ncccn1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21 |
| Molecular Formula | C20N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.64 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 25 |
| LogP | 1.874 |
| Activity (Ki) in nM | 28.84 |
| Polar Surface Area (PSA) | 66.32 |
| 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 | 0.73445534 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.45 |
| Ilogp | 2.69 |
| Xlogp3 | 2.5 |
| Wlogp | 2.28 |
| Mlogp | 1.91 |
| Silicos-it log p | 2.46 |
| Consensus log p | 2.37 |
| Esol log s | -3.66 |
| Esol solubility (mg/ml) | 7.31E-02 |
| Esol solubility (mol/l) | 2.17E-04 |
| Esol class | Soluble |
| Ali log s | -3.54 |
| Ali solubility (mg/ml) | 9.77E-02 |
| Ali solubility (mol/l) | 2.90E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.87 |
| Silicos-it solubility (mg/ml) | 4.52E-03 |
| Silicos-it solubility (mol/l) | 1.34E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.58 |
| 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 | 3.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.787 |
| Logd | 2.218 |
| Logp | 2.108 |
| F (20%) | 0.337 |
| F (30%) | 0.071 |
| Mdck | 2.85E-05 |
| Ppb | 0.6951 |
| Vdss | 2.051 |
| Fu | 0.1646 |
| Cyp1a2-inh | 0.046 |
| Cyp1a2-sub | 0.327 |
| Cyp2c19-inh | 0.164 |
| Cyp2c19-sub | 0.18 |
| Cl | 1.225 |
| T12 | 0.226 |
| H-ht | 0.838 |
| Dili | 0.618 |
| Roa | 0.268 |
| Fdamdd | 0.655 |
| Skinsen | 0.721 |
| Ec | 0.004 |
| Ei | 0.554 |
| Respiratory | 0.942 |
| Bcf | 0.401 |
| Igc50 | 2.525 |
| Lc50 | 2.713 |
| Lc50dm | 3.976 |
| Nr-ar | 0.064 |
| Nr-ar-lbd | 0.092 |
| Nr-ahr | 0.136 |
| Nr-aromatase | 0.859 |
| Nr-er | 0.308 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.366 |
| Sr-atad5 | 0.055 |
| Sr-hse | 0.027 |
| Sr-mmp | 0.417 |
| Sr-p53 | 0.254 |
| Vol | 352.366 |
| Dense | 0.957 |
| Flex | 24 |
| Nstereo | 0.125 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.915 |
| Fsp3 | 3.417 |
| Mce-18 | 0.45 |
| Natural product-likeness | 76.034 |
| Alarm nmr | -0.08 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |