| General Information | |
|---|---|
| ZINC ID | ZINC000071319194 |
| Molecular Weight (Da) | 326 |
| SMILES | O=C(c1ccon1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21 |
| Molecular Formula | C19N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 87.601 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 24 |
| LogP | 2.251 |
| Activity (Ki) in nM | 10.965 |
| 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 | |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 0.76986032 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.47 |
| Ilogp | 2.65 |
| Xlogp3 | 2.67 |
| Wlogp | 2.48 |
| Mlogp | 2.12 |
| Silicos-it log p | 2.41 |
| Consensus log p | 2.47 |
| Esol log s | -3.69 |
| Esol solubility (mg/ml) | 6.71E-02 |
| Esol solubility (mol/l) | 2.06E-04 |
| Esol class | Soluble |
| Ali log s | -3.72 |
| Ali solubility (mg/ml) | 6.22E-02 |
| Ali solubility (mol/l) | 1.91E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.47 |
| Silicos-it solubility (mg/ml) | 1.12E-02 |
| Silicos-it solubility (mol/l) | 3.42E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.4 |
| 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 | -4.138 |
| Logd | 3 |
| Logp | 3.101 |
| F (20%) | 0.036 |
| F (30%) | 0.044 |
| Mdck | 1.65E-05 |
| Ppb | 0.8808 |
| Vdss | 1.313 |
| Fu | 0.086 |
| Cyp1a2-inh | 0.1 |
| Cyp1a2-sub | 0.423 |
| Cyp2c19-inh | 0.749 |
| Cyp2c19-sub | 0.569 |
| Cl | 2.413 |
| T12 | 0.175 |
| H-ht | 0.816 |
| Dili | 0.731 |
| Roa | 0.82 |
| Fdamdd | 0.839 |
| Skinsen | 0.111 |
| Ec | 0.004 |
| Ei | 0.41 |
| Respiratory | 0.926 |
| Bcf | 0.591 |
| Igc50 | 3.027 |
| Lc50 | 3.538 |
| Lc50dm | 4.655 |
| Nr-ar | 0.059 |
| Nr-ar-lbd | 0.479 |
| Nr-ahr | 0.374 |
| Nr-aromatase | 0.034 |
| Nr-er | 0.827 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.209 |
| Sr-atad5 | 0.019 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.158 |
| Sr-p53 | 0.017 |
| Vol | 335.5 |
| Dense | 0.972 |
| Flex | 23 |
| Nstereo | 0.13 |
| 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 | 0.921 |
| Fsp3 | 3.496 |
| Mce-18 | 0.474 |
| Natural product-likeness | 76.5 |
| Alarm nmr | -0.349 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |