| General Information | |
|---|---|
| ZINC ID | ZINC000042878540 |
| Molecular Weight (Da) | 556 |
| SMILES | CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCC(=O)NCc2ccc(O)c(OC)c2)c1 |
| Molecular Formula | C34N1O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 163.121 |
| HBA | 5 |
| HBD | 3 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 40 |
| LogP | 9.35 |
| Activity (Ki) in nM | 512.861 |
| Polar Surface Area (PSA) | 88.02 |
| 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 | 1.013 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.62 |
| Ilogp | 6.07 |
| Xlogp3 | 10.06 |
| Wlogp | 8.41 |
| Mlogp | 4.7 |
| Silicos-it log p | 9.2 |
| Consensus log p | 7.69 |
| Esol log s | -8.39 |
| Esol solubility (mg/ml) | 0.00000225 |
| Esol solubility (mol/l) | 4.04E-09 |
| Esol class | Poorly sol |
| Ali log s | -11.84 |
| Ali solubility (mg/ml) | 8.05E-10 |
| Ali solubility (mol/l) | 1.45E-12 |
| Ali class | Insoluble |
| Silicos-it logsw | -11.07 |
| Silicos-it solubility (mg/ml) | 4.68E-09 |
| Silicos-it solubility (mol/l) | 8.41E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.55 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 4 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.113 |
| Logd | 5.073 |
| Logp | 8.789 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 9.54E-06 |
| Ppb | 1.0025 |
| Vdss | 2.75 |
| Fu | 0.008 |
| Cyp1a2-inh | 0.112 |
| Cyp1a2-sub | 0.631 |
| Cyp2c19-inh | 0.717 |
| Cyp2c19-sub | 0.103 |
| Cl | 7.023 |
| T12 | 0.344 |
| H-ht | 0.087 |
| Dili | 0.043 |
| Roa | 0.035 |
| Fdamdd | 0.332 |
| Skinsen | 0.965 |
| Ec | 0.003 |
| Ei | 0.031 |
| Respiratory | 0.648 |
| Bcf | 0.97 |
| Igc50 | 5.933 |
| Lc50 | 4.721 |
| Lc50dm | 6.382 |
| Nr-ar | 0.418 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.244 |
| Nr-aromatase | 0.479 |
| Nr-er | 0.758 |
| Nr-er-lbd | 0.035 |
| Nr-ppar-gamma | 0.927 |
| Sr-are | 0.849 |
| Sr-atad5 | 0.056 |
| Sr-hse | 0.748 |
| Sr-mmp | 0.977 |
| Sr-p53 | 0.433 |
| Vol | 616 |
| Dense | 0.902 |
| Flex | 1.692 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 6 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.134 |
| Synth | 2.623 |
| Fsp3 | 0.618 |
| Mce-18 | 16 |
| Natural product-likeness | 0.057 |
| Alarm nmr | 2 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |