| General Information | |
|---|---|
| ZINC ID | ZINC000013519847 |
| Molecular Weight (Da) | 425 |
| SMILES | COc1ccccc1CNC(=O)c1nn(CCN2CCOCC2)c2c(OC)cccc12 |
| Molecular Formula | C23N4O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.934 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 31 |
| LogP | 2.36 |
| Activity (Ki) in nM | 77.625 |
| Polar Surface Area (PSA) | 77.85 |
| 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 | 0.89786696 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.39 |
| Ilogp | 4.26 |
| Xlogp3 | 2.22 |
| Wlogp | 1.78 |
| Mlogp | 1.22 |
| Silicos-it log p | 2.74 |
| Consensus log p | 2.44 |
| Esol log s | -3.63 |
| Esol solubility (mg/ml) | 9.85E-02 |
| Esol solubility (mol/l) | 2.32E-04 |
| Esol class | Soluble |
| Ali log s | -3.49 |
| Ali solubility (mg/ml) | 1.37E-01 |
| Ali solubility (mol/l) | 3.24E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -6.16 |
| Silicos-it solubility (mg/ml) | 2.94E-04 |
| Silicos-it solubility (mol/l) | 6.93E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.31 |
| 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 | 2 |
| Synthetic accessibility | 3.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.769 |
| Logd | 2.899 |
| Logp | 2.331 |
| F (20%) | 0.348 |
| F (30%) | 0.011 |
| Mdck | 3.74E-05 |
| Ppb | 0.9485 |
| Vdss | 1.642 |
| Fu | 0.0224 |
| Cyp1a2-inh | 0.078 |
| Cyp1a2-sub | 0.124 |
| Cyp2c19-inh | 0.421 |
| Cyp2c19-sub | 0.915 |
| Cl | 8.444 |
| T12 | 0.214 |
| H-ht | 0.589 |
| Dili | 0.473 |
| Roa | 0.494 |
| Fdamdd | 0.014 |
| Skinsen | 0.059 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.496 |
| Bcf | 0.807 |
| Igc50 | 2.49 |
| Lc50 | 3.204 |
| Lc50dm | 3.75 |
| Nr-ar | 0.386 |
| Nr-ar-lbd | 0.098 |
| Nr-ahr | 0.42 |
| Nr-aromatase | 0.1 |
| Nr-er | 0.204 |
| Nr-er-lbd | 0.047 |
| Nr-ppar-gamma | 0.02 |
| Sr-are | 0.54 |
| Sr-atad5 | 0.042 |
| Sr-hse | 0.02 |
| Sr-mmp | 0.055 |
| Sr-p53 | 0.07 |
| Vol | 430.195 |
| Dense | 0.986 |
| Flex | 23 |
| Nstereo | 0.391 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.598 |
| Fsp3 | 2.318 |
| Mce-18 | 0.391 |
| Natural product-likeness | 47.25 |
| Alarm nmr | -1.551 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |