| General Information | |
|---|---|
| ZINC ID | ZINC000095578814 |
| Molecular Weight (Da) | 437 |
| SMILES | CCCCCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3OC)c(=O)oc2c1 |
| Molecular Formula | C28O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.656 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 32 |
| LogP | 8.091 |
| Activity (Ki) in nM | 10000 |
| Polar Surface Area (PSA) | 48.67 |
| 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 | 1.10190641 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.46 |
| Ilogp | 5.09 |
| Xlogp3 | 8.7 |
| Wlogp | 7.04 |
| Mlogp | 4.76 |
| Silicos-it log p | 8.22 |
| Consensus log p | 6.76 |
| Esol log s | -7.67 |
| Esol solubility (mg/ml) | 0.0000093 |
| Esol solubility (mol/l) | 2.13E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.6 |
| Ali solubility (mg/ml) | 0.0000001 |
| Ali solubility (mol/l) | 2.50E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.31 |
| Silicos-it solubility (mg/ml) | 2.11E-08 |
| Silicos-it solubility (mol/l) | 4.84E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.79 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.39 |
| Logd | 5.277 |
| Logp | 7.948 |
| F (20%) | 0.911 |
| F (30%) | 0.976 |
| Mdck | 1.08E-05 |
| Ppb | 0.9994 |
| Vdss | 1.332 |
| Fu | 0.0197 |
| Cyp1a2-inh | 0.163 |
| Cyp1a2-sub | 0.941 |
| Cyp2c19-inh | 0.859 |
| Cyp2c19-sub | 0.61 |
| Cl | 5.136 |
| T12 | 0.075 |
| H-ht | 0.293 |
| Dili | 0.94 |
| Roa | 0.293 |
| Fdamdd | 0.799 |
| Skinsen | 0.489 |
| Ec | 0.003 |
| Ei | 0.522 |
| Respiratory | 0.404 |
| Bcf | 1.99 |
| Igc50 | 5.541 |
| Lc50 | 6.141 |
| Lc50dm | 6.519 |
| Nr-ar | 0.598 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.118 |
| Nr-aromatase | 0.468 |
| Nr-er | 0.37 |
| Nr-er-lbd | 0.349 |
| Nr-ppar-gamma | 0.233 |
| Sr-are | 0.539 |
| Sr-atad5 | 0.025 |
| Sr-hse | 0.064 |
| Sr-mmp | 0.708 |
| Sr-p53 | 0.199 |
| Vol | 481.244 |
| Dense | 0.907 |
| Flex | 0.611 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.239 |
| Synth | 2.542 |
| Fsp3 | 0.464 |
| Mce-18 | 20 |
| Natural product-likeness | 0.333 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |