| General Information | |
|---|---|
| ZINC ID | ZINC000013519855 |
| Molecular Weight (Da) | 448 |
| SMILES | COc1ccccc1Cn1ccc2c(c1=O)c1cccc(OC)c1n2CCN1CCOCC1 |
| Molecular Formula | C26N3O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.359 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 3.856 |
| Activity (Ki) in nM | 67.608 |
| Polar Surface Area (PSA) | 57.86 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.96947747 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.35 |
| Ilogp | 4.19 |
| Xlogp3 | 2.67 |
| Wlogp | 2.97 |
| Mlogp | 2.31 |
| Silicos-it log p | 3.71 |
| Consensus log p | 3.17 |
| Esol log s | -4.26 |
| Esol solubility (mg/ml) | 0.0245 |
| Esol solubility (mol/l) | 0.0000549 |
| Esol class | Moderately |
| Ali log s | -3.54 |
| Ali solubility (mg/ml) | 0.13 |
| Ali solubility (mol/l) | 0.00029 |
| Ali class | Soluble |
| Silicos-it logsw | -6.89 |
| Silicos-it solubility (mg/ml) | 0.0000573 |
| Silicos-it solubility (mol/l) | 0.00000012 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.13 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.452 |
| Logd | 3.376 |
| Logp | 3.009 |
| F (20%) | 0.571 |
| F (30%) | 0.462 |
| Mdck | 2.90E-05 |
| Ppb | 0.9255 |
| Vdss | 1.442 |
| Fu | 0.0193 |
| Cyp1a2-inh | 0.352 |
| Cyp1a2-sub | 0.789 |
| Cyp2c19-inh | 0.898 |
| Cyp2c19-sub | 0.86 |
| Cl | 8.667 |
| T12 | 0.236 |
| H-ht | 0.68 |
| Dili | 0.624 |
| Roa | 0.22 |
| Fdamdd | 0.043 |
| Skinsen | 0.083 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.686 |
| Bcf | 1.285 |
| Igc50 | 3.638 |
| Lc50 | 5.41 |
| Lc50dm | 4.473 |
| Nr-ar | 0.184 |
| Nr-ar-lbd | 0.056 |
| Nr-ahr | 0.844 |
| Nr-aromatase | 0.263 |
| Nr-er | 0.141 |
| Nr-er-lbd | 0.082 |
| Nr-ppar-gamma | 0.068 |
| Sr-are | 0.529 |
| Sr-atad5 | 0.036 |
| Sr-hse | 0.421 |
| Sr-mmp | 0.268 |
| Sr-p53 | 0.246 |
| Vol | 459.893 |
| Dense | 0.972 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.435 |
| Synth | 2.51 |
| Fsp3 | 0.346 |
| Mce-18 | 57.943 |
| Natural product-likeness | -1.058 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |