| General Information | |
|---|---|
| ZINC ID | ZINC000029555318 |
| Molecular Weight (Da) | 507 |
| SMILES | CCCCCCC(C)(C)c1cc2c(c(OP(=O)(OCC)OCC)c1)[C@@H]1CC(C)=CC[C@H]1C(C)(C)O2 |
| Molecular Formula | C29O5P1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 144.291 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 35 |
| LogP | 8.375 |
| Activity (Ki) in nM | 446.684 |
| Polar Surface Area (PSA) | 63.8 |
| 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 | 0.92346906 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.72 |
| Ilogp | 5.56 |
| Xlogp3 | 10.46 |
| Wlogp | 9.11 |
| Mlogp | 5.02 |
| Silicos-it log p | 7.47 |
| Consensus log p | 7.52 |
| Esol log s | -8.91 |
| Esol solubility (mg/ml) | 6.29E-07 |
| Esol solubility (mol/l) | 1.24E-09 |
| Esol class | Poorly sol |
| Ali log s | -11.75 |
| Ali solubility (mg/ml) | 9.11E-10 |
| Ali solubility (mol/l) | 1.80E-12 |
| Ali class | Insoluble |
| Silicos-it logsw | -8.39 |
| Silicos-it solubility (mg/ml) | 2.07E-06 |
| Silicos-it solubility (mol/l) | 4.09E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -1.96 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 4 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.339 |
| Logd | 6.086 |
| Logp | 9.363 |
| F (20%) | 0.247 |
| F (30%) | 0.233 |
| Mdck | 1.11E-05 |
| Ppb | 0.9946 |
| Vdss | 4.717 |
| Fu | 0.0288 |
| Cyp1a2-inh | 0.075 |
| Cyp1a2-sub | 0.851 |
| Cyp2c19-inh | 0.79 |
| Cyp2c19-sub | 0.886 |
| Cl | 1.593 |
| T12 | 0.031 |
| H-ht | 0.329 |
| Dili | 0.473 |
| Roa | 0.688 |
| Fdamdd | 0.937 |
| Skinsen | 0.784 |
| Ec | 0.006 |
| Ei | 0.606 |
| Respiratory | 0.732 |
| Bcf | 2.084 |
| Igc50 | 5.589 |
| Lc50 | 7.566 |
| Lc50dm | 7.503 |
| Nr-ar | 0.029 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.756 |
| Nr-aromatase | 0.944 |
| Nr-er | 0.294 |
| Nr-er-lbd | 0.688 |
| Nr-ppar-gamma | 0.036 |
| Sr-are | 0.742 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.853 |
| Sr-p53 | 0.08 |
| Vol | 537.703 |
| Dense | 0.942 |
| Flex | 17 |
| Nstereo | 0.706 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.161 |
| Fsp3 | 4.005 |
| Mce-18 | 0.724 |
| Natural product-likeness | 80 |
| Alarm nmr | 1.231 |
| Bms | 0 |
| Chelating | 1 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |