| General Information | |
|---|---|
| ZINC ID | ZINC000028649182 |
| Molecular Weight (Da) | 500 |
| SMILES | CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NCCc2ccc(O)c(O)c2)c1 |
| Molecular Formula | C30N1O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 144.88 |
| HBA | 5 |
| HBD | 4 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 36 |
| LogP | 8.05 |
| Activity (Ki) in nM | 562.341 |
| Polar Surface Area (PSA) | 99.02 |
| 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 | 1.01313209 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.57 |
| Ilogp | 5.13 |
| Xlogp3 | 8.23 |
| Wlogp | 6.78 |
| Mlogp | 3.95 |
| Silicos-it log p | 7.67 |
| Consensus log p | 6.35 |
| Esol log s | -7.05 |
| Esol solubility (mg/ml) | 0.0000446 |
| Esol solubility (mol/l) | 8.92E-08 |
| Esol class | Poorly sol |
| Ali log s | -10.17 |
| Ali solubility (mg/ml) | 3.37E-08 |
| Ali solubility (mol/l) | 6.75E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -9.62 |
| Silicos-it solubility (mg/ml) | 0.00000012 |
| Silicos-it solubility (mol/l) | 2.42E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.5 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 4 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.038 |
| Logd | 4.455 |
| Logp | 7.117 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 99.58% |
| Vdss | 1.27 |
| Fu | 0.50% |
| Cyp1a2-inh | 0.475 |
| Cyp1a2-sub | 0.212 |
| Cyp2c19-inh | 0.88 |
| Cyp2c19-sub | 0.064 |
| Cl | 10.012 |
| T12 | 0.815 |
| H-ht | 0.242 |
| Dili | 0.025 |
| Roa | 0.034 |
| Fdamdd | 0.823 |
| Skinsen | 0.971 |
| Ec | 0.003 |
| Ei | 0.079 |
| Respiratory | 0.087 |
| Bcf | 1.17 |
| Igc50 | 5.769 |
| Lc50 | 3.9 |
| Lc50dm | 5.742 |
| Nr-ar | 0.356 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.807 |
| Nr-aromatase | 0.478 |
| Nr-er | 0.865 |
| Nr-er-lbd | 0.271 |
| Nr-ppar-gamma | 0.966 |
| Sr-are | 0.849 |
| Sr-atad5 | 0.407 |
| Sr-hse | 0.878 |
| Sr-mmp | 0.981 |
| Sr-p53 | 0.861 |
| Vol | 546.816 |
| Dense | 0.913 |
| Flex | 1.538 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 6 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.126 |
| Synth | 2.437 |
| Fsp3 | 0.567 |
| Mce-18 | 13 |
| Natural product-likeness | 0.253 |
| Alarm nmr | 2 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |