| General Information | |
|---|---|
| ZINC ID | ZINC000040873227 |
| Molecular Weight (Da) | 377 |
| SMILES | CCOc1ccc(Cc2nc3cc(N(C)C(C)=O)ccc3n2CC2CC2)cc1 |
| Molecular Formula | C23N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.292 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 3.945 |
| Activity (Ki) in nM | 1348.963 |
| Polar Surface Area (PSA) | 47.36 |
| 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 | 0.68581616 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.39 |
| Ilogp | 3.69 |
| Xlogp3 | 3.77 |
| Wlogp | 4.36 |
| Mlogp | 3.21 |
| Silicos-it log p | 4.19 |
| Consensus log p | 3.84 |
| Esol log s | -4.42 |
| Esol solubility (mg/ml) | 1.42E-02 |
| Esol solubility (mol/l) | 3.77E-05 |
| Esol class | Moderately |
| Ali log s | -4.46 |
| Ali solubility (mg/ml) | 1.32E-02 |
| Ali solubility (mol/l) | 3.48E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.54 |
| Silicos-it solubility (mg/ml) | 1.08E-04 |
| Silicos-it solubility (mol/l) | 2.86E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.93 |
| 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 | 3 |
| Synthetic accessibility | 2.79 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.307 |
| Logd | 3.031 |
| Logp | 3.85 |
| F (20%) | 0.02 |
| F (30%) | 0.347 |
| Mdck | 2.06E-05 |
| Ppb | 0.9462 |
| Vdss | 0.578 |
| Fu | 0.0266 |
| Cyp1a2-inh | 0.416 |
| Cyp1a2-sub | 0.795 |
| Cyp2c19-inh | 0.922 |
| Cyp2c19-sub | 0.702 |
| Cl | 4.11 |
| T12 | 0.445 |
| H-ht | 0.876 |
| Dili | 0.601 |
| Roa | 0.628 |
| Fdamdd | 0.92 |
| Skinsen | 0.056 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.912 |
| Bcf | 2.72 |
| Igc50 | 4.307 |
| Lc50 | 5.699 |
| Lc50dm | 5.866 |
| Nr-ar | 0.037 |
| Nr-ar-lbd | 0.026 |
| Nr-ahr | 0.628 |
| Nr-aromatase | 0.712 |
| Nr-er | 0.476 |
| Nr-er-lbd | 0.055 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.759 |
| Sr-atad5 | 0.07 |
| Sr-hse | 0.516 |
| Sr-mmp | 0.623 |
| Sr-p53 | 0.903 |
| Vol | 401.617 |
| Dense | 0.939 |
| Flex | 20 |
| Nstereo | 0.4 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 2 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.612 |
| Fsp3 | 2.331 |
| Mce-18 | 0.391 |
| Natural product-likeness | 48.125 |
| Alarm nmr | -1.632 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |