| General Information | |
|---|---|
| ZINC ID | ZINC000077863193 |
| Molecular Weight (Da) | 425 |
| SMILES | CCCCCOc1ccc2c(c1OCCCCC)CN(CCc1ccc(N)cc1)C2=O |
| Molecular Formula | C26N2O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.929 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 31 |
| LogP | 5.693 |
| Activity (Ki) in nM | 0.11 |
| Polar Surface Area (PSA) | 64.79 |
| 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 | 0.75439488 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.71 |
| Xlogp3 | 5.76 |
| Wlogp | 5.08 |
| Mlogp | 3.58 |
| Silicos-it log p | 6.1 |
| Consensus log p | 5.05 |
| Esol log s | -5.53 |
| Esol solubility (mg/ml) | 1.25E-03 |
| Esol solubility (mol/l) | 2.95E-06 |
| Esol class | Moderately |
| Ali log s | -6.89 |
| Ali solubility (mg/ml) | 5.48E-05 |
| Ali solubility (mol/l) | 1.29E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.54 |
| Silicos-it solubility (mg/ml) | 1.24E-06 |
| Silicos-it solubility (mol/l) | 2.92E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.8 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.41 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.402 |
| Logd | 4.287 |
| Logp | 5.962 |
| F (20%) | 0.977 |
| F (30%) | 0.378 |
| Mdck | 2.01E-05 |
| Ppb | 0.9799 |
| Vdss | 0.967 |
| Fu | 0.0178 |
| Cyp1a2-inh | 0.503 |
| Cyp1a2-sub | 0.691 |
| Cyp2c19-inh | 0.871 |
| Cyp2c19-sub | 0.212 |
| Cl | 4.853 |
| T12 | 0.067 |
| H-ht | 0.119 |
| Dili | 0.228 |
| Roa | 0.87 |
| Fdamdd | 0.056 |
| Skinsen | 0.647 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.696 |
| Bcf | 1.203 |
| Igc50 | 4.825 |
| Lc50 | 5.49 |
| Lc50dm | 6.016 |
| Nr-ar | 0.27 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.722 |
| Nr-aromatase | 0.918 |
| Nr-er | 0.393 |
| Nr-er-lbd | 0.068 |
| Nr-ppar-gamma | 0.33 |
| Sr-are | 0.714 |
| Sr-atad5 | 0.046 |
| Sr-hse | 0.119 |
| Sr-mmp | 0.586 |
| Sr-p53 | 0.398 |
| Vol | 462.492 |
| Dense | 0.917 |
| Flex | 17 |
| Nstereo | 0.765 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 5 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.335 |
| Fsp3 | 2.412 |
| Mce-18 | 0.5 |
| Natural product-likeness | 34.872 |
| Alarm nmr | 0.135 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |