| General Information | |
|---|---|
| ZINC ID | ZINC000169309772 |
| Molecular Weight (Da) | 389 |
| SMILES | CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(OO)C[C@@H]21 |
| Molecular Formula | C24O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.767 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 6.156 |
| Activity (Ki) in nM | 0.032 |
| Polar Surface Area (PSA) | 58.92 |
| 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 | 0.875 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 4.37 |
| Xlogp3 | 9.24 |
| Wlogp | 6.68 |
| Mlogp | 4.12 |
| Silicos-it log p | 5.23 |
| Consensus log p | 5.93 |
| Esol log s | -7.77 |
| Esol solubility (mg/ml) | 0.00000665 |
| Esol solubility (mol/l) | 1.71E-08 |
| Esol class | Poorly sol |
| Ali log s | -10.38 |
| Ali solubility (mg/ml) | 1.63E-08 |
| Ali solubility (mol/l) | 4.20E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -5.89 |
| Silicos-it solubility (mg/ml) | 0.000505 |
| Silicos-it solubility (mol/l) | 0.0000013 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.11 |
| Lipinski number of violations | 0 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.484 |
| Logd | 5.467 |
| Logp | 7.609 |
| F (20%) | 0.992 |
| F (30%) | 0.992 |
| Mdck | 1.30E-05 |
| Ppb | 1.0011 |
| Vdss | 4.622 |
| Fu | 0.0277 |
| Cyp1a2-inh | 0.139 |
| Cyp1a2-sub | 0.832 |
| Cyp2c19-inh | 0.655 |
| Cyp2c19-sub | 0.881 |
| Cl | 3.193 |
| T12 | 0.127 |
| H-ht | 0.915 |
| Dili | 0.023 |
| Roa | 0.103 |
| Fdamdd | 0.946 |
| Skinsen | 0.946 |
| Ec | 0.023 |
| Ei | 0.556 |
| Respiratory | 0.934 |
| Bcf | 2.708 |
| Igc50 | 5.244 |
| Lc50 | 5.828 |
| Lc50dm | 5.886 |
| Nr-ar | 0.077 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.31 |
| Nr-aromatase | 0.732 |
| Nr-er | 0.222 |
| Nr-er-lbd | 0.128 |
| Nr-ppar-gamma | 0.094 |
| Sr-are | 0.657 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.432 |
| Sr-mmp | 0.943 |
| Sr-p53 | 0.562 |
| Vol | 422.606 |
| Dense | 0.919 |
| Flex | 0.438 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.311 |
| Synth | 3.95 |
| Fsp3 | 0.667 |
| Mce-18 | 71.5 |
| Natural product-likeness | 1.839 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |