| General Information | |
|---|---|
| ZINC ID | ZINC000095572570 |
| Molecular Weight (Da) | 661 |
| SMILES | CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(OCCN3CCOCC3)cc2)cc1)Cc1ccccc1 |
| Molecular Formula | C42N2O5 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 194.084 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 49 |
| LogP | 8.784 |
| Activity (Ki) in nM | 575.44 |
| Polar Surface Area (PSA) | 64.38 |
| 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 | 1.27742195 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 27 |
| Fraction csp3 | 0.36 |
| Ilogp | 6.47 |
| Xlogp3 | 8.44 |
| Wlogp | 7.97 |
| Mlogp | 3.65 |
| Silicos-it log p | 9.14 |
| Consensus log p | 7.14 |
| Esol log s | -8.47 |
| Esol solubility (mg/ml) | 0.00000222 |
| Esol solubility (mol/l) | 3.36E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.66 |
| Ali solubility (mg/ml) | 0.00000014 |
| Ali solubility (mol/l) | 2.18E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -13.84 |
| Silicos-it solubility (mg/ml) | 9.60E-12 |
| Silicos-it solubility (mol/l) | 1.45E-14 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.34 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 4 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 3 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.689 |
| Logd | 5.157 |
| Logp | 7.5 |
| F (20%) | 0.59 |
| F (30%) | 0.516 |
| Mdck | 4.04E-05 |
| Ppb | 0.9965 |
| Vdss | 3.295 |
| Fu | 0.0042 |
| Cyp1a2-inh | 0.231 |
| Cyp1a2-sub | 0.759 |
| Cyp2c19-inh | 0.324 |
| Cyp2c19-sub | 0.126 |
| Cl | 10.192 |
| T12 | 0.002 |
| H-ht | 0.964 |
| Dili | 0.969 |
| Roa | 0.57 |
| Fdamdd | 0.061 |
| Skinsen | 0.476 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.306 |
| Bcf | 0.466 |
| Igc50 | 5.701 |
| Lc50 | 6.63 |
| Lc50dm | 6.754 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.031 |
| Nr-ahr | 0.349 |
| Nr-aromatase | 0.884 |
| Nr-er | 0.693 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.917 |
| Sr-atad5 | 0.268 |
| Sr-hse | 0.182 |
| Sr-mmp | 0.789 |
| Sr-p53 | 0.576 |
| Vol | 712.683 |
| Dense | 0.927 |
| Flex | 0.514 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.069 |
| Synth | 2.714 |
| Fsp3 | 0.357 |
| Mce-18 | 64.211 |
| Natural product-likeness | -0.686 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |