| General Information | |
|---|---|
| ZINC ID | ZINC000043065765 |
| Molecular Weight (Da) | 276 |
| SMILES | CN(C)c1ccc(C(=O)c2ccc3ccccc3n2)cc1 |
| Molecular Formula | C18N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 84.611 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 21 |
| LogP | 4.011 |
| Activity (Ki) in nM | 6309.573 |
| Polar Surface Area (PSA) | 33.2 |
| 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 | 1.04909658 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.11 |
| Ilogp | 2.85 |
| Xlogp3 | 3.99 |
| Wlogp | 3.53 |
| Mlogp | 2.39 |
| Silicos-it log p | 3.52 |
| Consensus log p | 3.26 |
| Esol log s | -4.43 |
| Esol solubility (mg/ml) | 1.02E-02 |
| Esol solubility (mol/l) | 3.69E-05 |
| Esol class | Moderately |
| Ali log s | -4.39 |
| Ali solubility (mg/ml) | 1.13E-02 |
| Ali solubility (mol/l) | 4.08E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.28 |
| Silicos-it solubility (mg/ml) | 1.47E-04 |
| Silicos-it solubility (mol/l) | 5.31E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.15 |
| 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 | 2.04 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.367 |
| Logd | 3.559 |
| Logp | 4.002 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | 1.83E-05 |
| Ppb | 0.9785 |
| Vdss | 0.746 |
| Fu | 0.0157 |
| Cyp1a2-inh | 0.969 |
| Cyp1a2-sub | 0.411 |
| Cyp2c19-inh | 0.541 |
| Cyp2c19-sub | 0.093 |
| Cl | 4.55 |
| T12 | 0.209 |
| H-ht | 0.083 |
| Dili | 0.913 |
| Roa | 0.303 |
| Fdamdd | 0.205 |
| Skinsen | 0.105 |
| Ec | 0.003 |
| Ei | 0.953 |
| Respiratory | 0.82 |
| Bcf | 1.677 |
| Igc50 | 4.602 |
| Lc50 | 5.371 |
| Lc50dm | 5.962 |
| Nr-ar | 0.447 |
| Nr-ar-lbd | 0.376 |
| Nr-ahr | 0.85 |
| Nr-aromatase | 0.815 |
| Nr-er | 0.947 |
| Nr-er-lbd | 0.894 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.894 |
| Sr-atad5 | 0.955 |
| Sr-hse | 0.011 |
| Sr-mmp | 0.811 |
| Sr-p53 | 0.816 |
| Vol | 301.27 |
| Dense | 0.917 |
| Flex | 18 |
| Nstereo | 0.167 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.686 |
| Fsp3 | 1.853 |
| Mce-18 | 0.111 |
| Natural product-likeness | 16 |
| Alarm nmr | -0.954 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |