| General Information | |
|---|---|
| ZINC ID | ZINC000095575611 |
| Molecular Weight (Da) | 617 |
| SMILES | CCN(CC)Cc1ccc(C(=O)c2c(-c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3)oc3ccccc23)cc1 |
| Molecular Formula | C41N2O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 188.566 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 46 |
| LogP | 9.745 |
| Activity (Ki) in nM | 1122.018 |
| Polar Surface Area (PSA) | 45.92 |
| 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 | 1.30032646 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 27 |
| Fraction csp3 | 0.34 |
| Ilogp | 6.23 |
| Xlogp3 | 9.37 |
| Wlogp | 9.33 |
| Mlogp | 4.83 |
| Silicos-it log p | 9.86 |
| Consensus log p | 7.92 |
| Esol log s | -8.81 |
| Esol solubility (mg/ml) | 9.47E-07 |
| Esol solubility (mol/l) | 1.54E-09 |
| Esol class | Poorly sol |
| Ali log s | -10.24 |
| Ali solubility (mg/ml) | 3.56E-08 |
| Ali solubility (mol/l) | 5.77E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -14.49 |
| Silicos-it solubility (mg/ml) | 2.01E-12 |
| Silicos-it solubility (mol/l) | 3.25E-15 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.41 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 4 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 3 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.835 |
| Logd | 5.364 |
| Logp | 7.928 |
| F (20%) | 0.836 |
| F (30%) | 0.306 |
| Mdck | 1.12E-05 |
| Ppb | 0.9991 |
| Vdss | 3.598 |
| Fu | 0.0033 |
| Cyp1a2-inh | 0.473 |
| Cyp1a2-sub | 0.916 |
| Cyp2c19-inh | 0.438 |
| Cyp2c19-sub | 0.173 |
| Cl | 10.949 |
| T12 | 0.003 |
| H-ht | 0.869 |
| Dili | 0.972 |
| Roa | 0.238 |
| Fdamdd | 0.266 |
| Skinsen | 0.43 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.475 |
| Bcf | 0.382 |
| Igc50 | 5.934 |
| Lc50 | 7.091 |
| Lc50dm | 6.956 |
| Nr-ar | 0.023 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.148 |
| Nr-aromatase | 0.967 |
| Nr-er | 0.697 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.019 |
| Sr-are | 0.843 |
| Sr-atad5 | 0.023 |
| Sr-hse | 0.233 |
| Sr-mmp | 0.808 |
| Sr-p53 | 0.381 |
| Vol | 686.363 |
| Dense | 0.898 |
| Flex | 29 |
| Nstereo | 0.621 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.072 |
| Fsp3 | 2.615 |
| Mce-18 | 0.341 |
| Natural product-likeness | 27 |
| Alarm nmr | -0.564 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |