| General Information | |
|---|---|
| ZINC ID | ZINC000080810015 |
| Molecular Weight (Da) | 369 |
| SMILES | CCCCCOc1c(OC)ccc2c1CN(CCc1ccc(O)cc1)C2=O |
| Molecular Formula | C22N1O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.449 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 27 |
| LogP | 4.387 |
| Activity (Ki) in nM | 10.965 |
| Polar Surface Area (PSA) | 59 |
| 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 | 0.89839303 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.83 |
| Xlogp3 | 4.29 |
| Wlogp | 3.64 |
| Mlogp | 2.75 |
| Silicos-it log p | 4.71 |
| Consensus log p | 3.84 |
| Esol log s | -4.57 |
| Esol solubility (mg/ml) | 9.99E-03 |
| Esol solubility (mol/l) | 2.70E-05 |
| Esol class | Moderately |
| Ali log s | -5.24 |
| Ali solubility (mg/ml) | 2.12E-03 |
| Ali solubility (mol/l) | 5.73E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.75 |
| Silicos-it solubility (mg/ml) | 6.63E-05 |
| Silicos-it solubility (mol/l) | 1.79E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.51 |
| 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 | 2.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.101 |
| Logd | 3.686 |
| Logp | 4.22 |
| F (20%) | 0.819 |
| F (30%) | 0.145 |
| Mdck | 1.95E-05 |
| Ppb | 0.9667 |
| Vdss | 0.672 |
| Fu | 0.0214 |
| Cyp1a2-inh | 0.821 |
| Cyp1a2-sub | 0.936 |
| Cyp2c19-inh | 0.951 |
| Cyp2c19-sub | 0.471 |
| Cl | 6.529 |
| T12 | 0.703 |
| H-ht | 0.055 |
| Dili | 0.142 |
| Roa | 0.114 |
| Fdamdd | 0.065 |
| Skinsen | 0.39 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.037 |
| Bcf | 0.938 |
| Igc50 | 4.217 |
| Lc50 | 4.851 |
| Lc50dm | 4.7 |
| Nr-ar | 0.442 |
| Nr-ar-lbd | 0.028 |
| Nr-ahr | 0.421 |
| Nr-aromatase | 0.829 |
| Nr-er | 0.695 |
| Nr-er-lbd | 0.403 |
| Nr-ppar-gamma | 0.318 |
| Sr-are | 0.467 |
| Sr-atad5 | 0.057 |
| Sr-hse | 0.039 |
| Sr-mmp | 0.546 |
| Sr-p53 | 0.513 |
| Vol | 391.101 |
| Dense | 0.944 |
| Flex | 17 |
| Nstereo | 0.529 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.674 |
| Fsp3 | 2.274 |
| Mce-18 | 0.409 |
| Natural product-likeness | 35.097 |
| Alarm nmr | 0.365 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |