| General Information | |
|---|---|
| ZINC ID | ZINC000073196315 |
| Molecular Weight (Da) | 509 |
| SMILES | CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCCCCC(=O)OC(CO)CO)c1 |
| Molecular Formula | C30O6 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 145.257 |
| HBA | 6 |
| HBD | 3 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 36 |
| LogP | 8.104 |
| Activity (Ki) in nM | 794.328 |
| Polar Surface Area (PSA) | 96.22 |
| 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 | 0.737 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.77 |
| Ilogp | 5.55 |
| Xlogp3 | 8.76 |
| Wlogp | 6.82 |
| Mlogp | 4.07 |
| Silicos-it log p | 8.21 |
| Consensus log p | 6.68 |
| Esol log s | -7.12 |
| Esol solubility (mg/ml) | 0.0000387 |
| Esol solubility (mol/l) | 7.62E-08 |
| Esol class | Poorly sol |
| Ali log s | -10.66 |
| Ali solubility (mg/ml) | 1.11E-08 |
| Ali solubility (mol/l) | 2.18E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -8.46 |
| Silicos-it solubility (mg/ml) | 0.00000177 |
| Silicos-it solubility (mol/l) | 3.48E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.18 |
| Lipinski number of violations | 1 |
| 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 | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.164 |
| Logd | 4.493 |
| Logp | 7.923 |
| F (20%) | 1 |
| F (30%) | 0.996 |
| Mdck | 2.11E-05 |
| Ppb | 0.9865 |
| Vdss | 1.608 |
| Fu | 0.0175 |
| Cyp1a2-inh | 0.138 |
| Cyp1a2-sub | 0.177 |
| Cyp2c19-inh | 0.316 |
| Cyp2c19-sub | 0.053 |
| Cl | 7.155 |
| T12 | 0.473 |
| H-ht | 0.039 |
| Dili | 0.023 |
| Roa | 0.018 |
| Fdamdd | 0.037 |
| Skinsen | 0.949 |
| Ec | 0.003 |
| Ei | 0.093 |
| Respiratory | 0.297 |
| Bcf | 1.264 |
| Igc50 | 5.697 |
| Lc50 | 4.472 |
| Lc50dm | 5.235 |
| Nr-ar | 0.342 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.032 |
| Nr-aromatase | 0.474 |
| Nr-er | 0.646 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.887 |
| Sr-are | 0.604 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.89 |
| Sr-mmp | 0.967 |
| Sr-p53 | 0.379 |
| Vol | 561.075 |
| Dense | 0.906 |
| Flex | 3.286 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.117 |
| Synth | 2.732 |
| Fsp3 | 0.767 |
| Mce-18 | 11 |
| Natural product-likeness | 0.589 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |