| General Information | |
|---|---|
| ZINC ID | ZINC000040867255 |
| Molecular Weight (Da) | 335 |
| SMILES | CCOc1ccc(Cc2nc3cc(NC)ccc3n2CC2CC2)cc1 |
| Molecular Formula | C21N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.507 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 25 |
| LogP | 4.427 |
| Activity (Ki) in nM | 4365.158 |
| Polar Surface Area (PSA) | 39.08 |
| 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 | 0.85123539 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.34 |
| Xlogp3 | 4.4 |
| Wlogp | 4.22 |
| Mlogp | 3.28 |
| Silicos-it log p | 4.3 |
| Consensus log p | 3.91 |
| Esol log s | -4.67 |
| Esol solubility (mg/ml) | 7.11E-03 |
| Esol solubility (mol/l) | 2.12E-05 |
| Esol class | Moderately |
| Ali log s | -4.94 |
| Ali solubility (mg/ml) | 3.87E-03 |
| Ali solubility (mol/l) | 1.15E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.95 |
| Silicos-it solubility (mg/ml) | 3.74E-05 |
| Silicos-it solubility (mol/l) | 1.11E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.22 |
| 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 | 2.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.663 |
| Logd | 3.764 |
| Logp | 4.356 |
| F (20%) | 0.65 |
| F (30%) | 0.417 |
| Mdck | 2.16E-05 |
| Ppb | 0.9716 |
| Vdss | 1.43 |
| Fu | 0.0178 |
| Cyp1a2-inh | 0.619 |
| Cyp1a2-sub | 0.808 |
| Cyp2c19-inh | 0.942 |
| Cyp2c19-sub | 0.131 |
| Cl | 8.669 |
| T12 | 0.339 |
| H-ht | 0.578 |
| Dili | 0.177 |
| Roa | 0.199 |
| Fdamdd | 0.937 |
| Skinsen | 0.179 |
| Ec | 0.003 |
| Ei | 0.058 |
| Respiratory | 0.882 |
| Bcf | 3.001 |
| Igc50 | 4.715 |
| Lc50 | 5.742 |
| Lc50dm | 6.434 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.827 |
| Nr-aromatase | 0.689 |
| Nr-er | 0.704 |
| Nr-er-lbd | 0.095 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.823 |
| Sr-atad5 | 0.182 |
| Sr-hse | 0.749 |
| Sr-mmp | 0.921 |
| Sr-p53 | 0.873 |
| Vol | 360.872 |
| Dense | 0.929 |
| Flex | 19 |
| Nstereo | 0.368 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 5 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.692 |
| Fsp3 | 2.179 |
| Mce-18 | 0.381 |
| Natural product-likeness | 44.138 |
| Alarm nmr | -1.405 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Rejected |