| General Information | |
|---|---|
| ZINC ID | ZINC000013742603 |
| Molecular Weight (Da) | 374 |
| SMILES | O=C(c1ccc2occc2c1)c1cn(CCN2CCOCC2)c2ccccc12 |
| Molecular Formula | C23N2O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.314 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 3.409 |
| Activity (Ki) in nM | 138.038 |
| Polar Surface Area (PSA) | 47.61 |
| 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 | 0.98442876 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.69 |
| Xlogp3 | 3.34 |
| Wlogp | 3.57 |
| Mlogp | 1.72 |
| Silicos-it log p | 3.98 |
| Consensus log p | 3.26 |
| Esol log s | -4.41 |
| Esol solubility (mg/ml) | 0.0145 |
| Esol solubility (mol/l) | 0.0000388 |
| Esol class | Moderately |
| Ali log s | -4.02 |
| Ali solubility (mg/ml) | 0.036 |
| Ali solubility (mol/l) | 0.0000962 |
| Ali class | Moderately |
| Silicos-it logsw | -6.75 |
| Silicos-it solubility (mg/ml) | 0.0000664 |
| Silicos-it solubility (mol/l) | 0.00000017 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.21 |
| 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 | 2.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.7 |
| Logd | 3.548 |
| Logp | 3.899 |
| F (20%) | 0.143 |
| F (30%) | 0.884 |
| Mdck | - |
| Ppb | 95.91% |
| Vdss | 3.273 |
| Fu | 2.20% |
| Cyp1a2-inh | 0.675 |
| Cyp1a2-sub | 0.774 |
| Cyp2c19-inh | 0.71 |
| Cyp2c19-sub | 0.085 |
| Cl | 8.694 |
| T12 | 0.034 |
| H-ht | 0.414 |
| Dili | 0.924 |
| Roa | 0.813 |
| Fdamdd | 0.205 |
| Skinsen | 0.07 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.411 |
| Bcf | 1.415 |
| Igc50 | 4.135 |
| Lc50 | 5.419 |
| Lc50dm | 5.44 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.772 |
| Nr-aromatase | 0.343 |
| Nr-er | 0.346 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.002 |
| Sr-are | 0.866 |
| Sr-atad5 | 0.064 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.163 |
| Sr-p53 | 0.359 |
| Vol | 388.218 |
| Dense | 0.964 |
| Flex | 0.185 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.496 |
| Synth | 2.376 |
| Fsp3 | 0.261 |
| Mce-18 | 54.621 |
| Natural product-likeness | -1.047 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |