| General Information | |
|---|---|
| ZINC ID | ZINC000071330459 |
| Molecular Weight (Da) | 326 |
| SMILES | O=C(c1cnco1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21 |
| Molecular Formula | C19N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 88.219 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 24 |
| LogP | 1.694 |
| Activity (Ki) in nM | 154.882 |
| Polar Surface Area (PSA) | 66.57 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.74180859 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.47 |
| Ilogp | 2.65 |
| Xlogp3 | 2.64 |
| Wlogp | 2.48 |
| Mlogp | 1.72 |
| Silicos-it log p | 2.41 |
| Consensus log p | 2.38 |
| Esol log s | -3.67 |
| Esol solubility (mg/ml) | 0.0701 |
| Esol solubility (mol/l) | 0.000215 |
| Esol class | Soluble |
| Ali log s | -3.69 |
| Ali solubility (mg/ml) | 0.0668 |
| Ali solubility (mol/l) | 0.000205 |
| Ali class | Soluble |
| Silicos-it logsw | -4.47 |
| Silicos-it solubility (mg/ml) | 0.0112 |
| Silicos-it solubility (mol/l) | 0.0000342 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.42 |
| 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 | 3.54 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.248 |
| Logd | 2.349 |
| Logp | 2.334 |
| F (20%) | 0.027 |
| F (30%) | 0.477 |
| Mdck | 2.16E-05 |
| Ppb | 0.7973 |
| Vdss | 2.977 |
| Fu | 0.1736 |
| Cyp1a2-inh | 0.167 |
| Cyp1a2-sub | 0.4 |
| Cyp2c19-inh | 0.705 |
| Cyp2c19-sub | 0.284 |
| Cl | 4.025 |
| T12 | 0.26 |
| H-ht | 0.739 |
| Dili | 0.724 |
| Roa | 0.953 |
| Fdamdd | 0.537 |
| Skinsen | 0.683 |
| Ec | 0.004 |
| Ei | 0.185 |
| Respiratory | 0.924 |
| Bcf | 0.43 |
| Igc50 | 2.764 |
| Lc50 | 3.209 |
| Lc50dm | 3.349 |
| Nr-ar | 0.031 |
| Nr-ar-lbd | 0.039 |
| Nr-ahr | 0.371 |
| Nr-aromatase | 0.918 |
| Nr-er | 0.395 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.651 |
| Sr-atad5 | 0.065 |
| Sr-hse | 0.054 |
| Sr-mmp | 0.47 |
| Sr-p53 | 0.036 |
| Vol | 335.5 |
| Dense | 0.972 |
| Flex | 0.13 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.921 |
| Synth | 3.556 |
| Fsp3 | 0.474 |
| Mce-18 | 76.5 |
| Natural product-likeness | 0.05 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |