| General Information | |
|---|---|
| ZINC ID | ZINC000045245464 |
| Molecular Weight (Da) | 366 |
| SMILES | COc1ccccc1Nc1ncc(C(=O)N2CCOCC2)c2c(C)c[nH]c12 |
| Molecular Formula | C20N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.032 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 2.121 |
| Activity (Ki) in nM | 346.737 |
| Polar Surface Area (PSA) | 79.48 |
| 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 | 0.92767685 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.3 |
| Ilogp | 2.65 |
| Xlogp3 | 2.28 |
| Wlogp | 2.72 |
| Mlogp | 1.21 |
| Silicos-it log p | 3.07 |
| Consensus log p | 2.39 |
| Esol log s | -3.63 |
| Esol solubility (mg/ml) | 8.60E-02 |
| Esol solubility (mol/l) | 2.35E-04 |
| Esol class | Soluble |
| Ali log s | -3.59 |
| Ali solubility (mg/ml) | 9.50E-02 |
| Ali solubility (mol/l) | 2.59E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -6.08 |
| Silicos-it solubility (mg/ml) | 3.06E-04 |
| Silicos-it solubility (mol/l) | 8.36E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.92 |
| 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 | 3.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.053 |
| Logd | 2.748 |
| Logp | 2.491 |
| F (20%) | 0.023 |
| F (30%) | 0.128 |
| Mdck | 8.00E-06 |
| Ppb | 0.8396 |
| Vdss | 1.191 |
| Fu | 0.2187 |
| Cyp1a2-inh | 0.829 |
| Cyp1a2-sub | 0.885 |
| Cyp2c19-inh | 0.919 |
| Cyp2c19-sub | 0.156 |
| Cl | 5.391 |
| T12 | 0.817 |
| H-ht | 0.955 |
| Dili | 0.92 |
| Roa | 0.97 |
| Fdamdd | 0.796 |
| Skinsen | 0.487 |
| Ec | 0.003 |
| Ei | 0.04 |
| Respiratory | 0.69 |
| Bcf | 0.364 |
| Igc50 | 2.23 |
| Lc50 | 3.918 |
| Lc50dm | 5.569 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.974 |
| Nr-aromatase | 0.945 |
| Nr-er | 0.086 |
| Nr-er-lbd | 0.059 |
| Nr-ppar-gamma | 0.063 |
| Sr-are | 0.617 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.284 |
| Sr-mmp | 0.719 |
| Sr-p53 | 0.129 |
| Vol | 369.516 |
| Dense | 0.991 |
| Flex | 24 |
| Nstereo | 0.167 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.747 |
| Fsp3 | 2.924 |
| Mce-18 | 0.3 |
| Natural product-likeness | 48.462 |
| Alarm nmr | -0.976 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |