| General Information | |
|---|---|
| ZINC ID | ZINC000040835045 |
| Molecular Weight (Da) | 407 |
| SMILES | CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CC2)nc1 |
| Molecular Formula | C24N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.24 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 30 |
| LogP | 4.008 |
| Activity (Ki) in nM | 21.878 |
| Polar Surface Area (PSA) | 60.25 |
| 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 | 0.65280246 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.46 |
| Ilogp | 3.67 |
| Xlogp3 | 3.57 |
| Wlogp | 4.25 |
| Mlogp | 2.61 |
| Silicos-it log p | 4.42 |
| Consensus log p | 3.7 |
| Esol log s | -4.32 |
| Esol solubility (mg/ml) | 1.95E-02 |
| Esol solubility (mol/l) | 4.79E-05 |
| Esol class | Moderately |
| Ali log s | -4.52 |
| Ali solubility (mg/ml) | 1.22E-02 |
| Ali solubility (mol/l) | 3.01E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.96 |
| Silicos-it solubility (mg/ml) | 4.49E-05 |
| Silicos-it solubility (mol/l) | 1.10E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.25 |
| 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 | 3.23 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.934 |
| Logd | 3.26 |
| Logp | 3.665 |
| F (20%) | 0.003 |
| F (30%) | 0.006 |
| Mdck | 1.63E-05 |
| Ppb | 0.8566 |
| Vdss | 1.43 |
| Fu | 0.0563 |
| Cyp1a2-inh | 0.306 |
| Cyp1a2-sub | 0.523 |
| Cyp2c19-inh | 0.888 |
| Cyp2c19-sub | 0.371 |
| Cl | 5.61 |
| T12 | 0.684 |
| H-ht | 0.776 |
| Dili | 0.775 |
| Roa | 0.313 |
| Fdamdd | 0.843 |
| Skinsen | 0.052 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.937 |
| Bcf | 1.651 |
| Igc50 | 4.12 |
| Lc50 | 5.071 |
| Lc50dm | 4.98 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.529 |
| Nr-aromatase | 0.923 |
| Nr-er | 0.154 |
| Nr-er-lbd | 0.037 |
| Nr-ppar-gamma | 0.07 |
| Sr-are | 0.332 |
| Sr-atad5 | 0.022 |
| Sr-hse | 0.696 |
| Sr-mmp | 0.14 |
| Sr-p53 | 0.541 |
| Vol | 429.91 |
| Dense | 0.945 |
| Flex | 20 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.531 |
| Fsp3 | 2.492 |
| Mce-18 | 0.458 |
| Natural product-likeness | 47.771 |
| Alarm nmr | -1.857 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |