| General Information | |
|---|---|
| ZINC ID | ZINC000064549127 |
| Molecular Weight (Da) | 383 |
| SMILES | CCCC/C=CC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CCC(=O)C[C@@H]32)CCC1 |
| Molecular Formula | C25O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.829 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 5.53 |
| Activity (Ki) in nM | 12.023 |
| 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 | 0.899 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.64 |
| Ilogp | 3.98 |
| Xlogp3 | 6.07 |
| Wlogp | 6.18 |
| Mlogp | 4.28 |
| Silicos-it log p | 6.45 |
| Consensus log p | 5.39 |
| Esol log s | -5.86 |
| Esol solubility (mg/ml) | 0.000523 |
| Esol solubility (mol/l) | 0.00000137 |
| Esol class | Moderately |
| Ali log s | -6.83 |
| Ali solubility (mg/ml) | 0.000057 |
| Ali solubility (mol/l) | 0.00000014 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.42 |
| Silicos-it solubility (mg/ml) | 0.000146 |
| Silicos-it solubility (mol/l) | 0.00000038 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.32 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.178 |
| Logd | 5.05 |
| Logp | 5.971 |
| F (20%) | 0.999 |
| F (30%) | 0.975 |
| Mdck | 1.80E-05 |
| Ppb | 0.9963 |
| Vdss | 1.41 |
| Fu | 0.012 |
| Cyp1a2-inh | 0.127 |
| Cyp1a2-sub | 0.95 |
| Cyp2c19-inh | 0.791 |
| Cyp2c19-sub | 0.858 |
| Cl | 3.07 |
| T12 | 0.528 |
| H-ht | 0.4 |
| Dili | 0.041 |
| Roa | 0.735 |
| Fdamdd | 0.94 |
| Skinsen | 0.041 |
| Ec | 0.003 |
| Ei | 0.066 |
| Respiratory | 0.943 |
| Bcf | 2.28 |
| Igc50 | 5.028 |
| Lc50 | 5.638 |
| Lc50dm | 5.712 |
| Nr-ar | 0.037 |
| Nr-ar-lbd | 0.081 |
| Nr-ahr | 0.774 |
| Nr-aromatase | 0.846 |
| Nr-er | 0.785 |
| Nr-er-lbd | 0.686 |
| Nr-ppar-gamma | 0.976 |
| Sr-are | 0.853 |
| Sr-atad5 | 0.047 |
| Sr-hse | 0.838 |
| Sr-mmp | 0.979 |
| Sr-p53 | 0.965 |
| Vol | 419.919 |
| Dense | 0.91 |
| Flex | 0.227 |
| 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 | 0.488 |
| Synth | 4.006 |
| Fsp3 | 0.64 |
| Mce-18 | 87.195 |
| Natural product-likeness | 2.207 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |