| General Information | |
|---|---|
| ZINC ID | ZINC000064548634 |
| Molecular Weight (Da) | 399 |
| SMILES | CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CCC(=O)C[C@@H]32)CCCC1 |
| Molecular Formula | C26O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.314 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 6.431 |
| Activity (Ki) in nM | 0.977 |
| Polar Surface Area (PSA) | 46.53 |
| 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 | 0.844 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.73 |
| Ilogp | 3.97 |
| Xlogp3 | 7.3 |
| Wlogp | 6.8 |
| Mlogp | 4.57 |
| Silicos-it log p | 6.88 |
| Consensus log p | 5.9 |
| Esol log s | -6.67 |
| Esol solubility (mg/ml) | 0.0000857 |
| Esol solubility (mol/l) | 0.00000021 |
| Esol class | Poorly sol |
| Ali log s | -8.1 |
| Ali solubility (mg/ml) | 0.00000314 |
| Ali solubility (mol/l) | 7.88E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.4 |
| Silicos-it solubility (mg/ml) | 0.0000158 |
| Silicos-it solubility (mol/l) | 3.95E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.55 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.52 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.351 |
| Logd | 5.525 |
| Logp | 7.661 |
| F (20%) | 1 |
| F (30%) | 0.999 |
| Mdck | 1.08E-05 |
| Ppb | 0.9894 |
| Vdss | 1.667 |
| Fu | 0.016 |
| Cyp1a2-inh | 0.103 |
| Cyp1a2-sub | 0.903 |
| Cyp2c19-inh | 0.593 |
| Cyp2c19-sub | 0.827 |
| Cl | 2.967 |
| T12 | 0.115 |
| H-ht | 0.479 |
| Dili | 0.044 |
| Roa | 0.386 |
| Fdamdd | 0.93 |
| Skinsen | 0.042 |
| Ec | 0.003 |
| Ei | 0.092 |
| Respiratory | 0.93 |
| Bcf | 2.389 |
| Igc50 | 5.209 |
| Lc50 | 5.889 |
| Lc50dm | 5.706 |
| Nr-ar | 0.192 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.773 |
| Nr-aromatase | 0.775 |
| Nr-er | 0.521 |
| Nr-er-lbd | 0.352 |
| Nr-ppar-gamma | 0.971 |
| Sr-are | 0.825 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.613 |
| Sr-mmp | 0.975 |
| Sr-p53 | 0.938 |
| Vol | 439.851 |
| Dense | 0.905 |
| Flex | 0.273 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.536 |
| Synth | 3.696 |
| Fsp3 | 0.731 |
| Mce-18 | 87.222 |
| Natural product-likeness | 1.982 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |