| General Information | |
|---|---|
| ZINC ID | ZINC000027753088 |
| Molecular Weight (Da) | 357 |
| SMILES | COCCC/C=C/Cc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@H]21 |
| Molecular Formula | C23O3 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.842 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 5.279 |
| Activity (Ki) in nM | 11.4815 |
| Polar Surface Area (PSA) | 38.69 |
| 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 | 0.908 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.57 |
| Ilogp | 4.56 |
| Xlogp3 | 6.4 |
| Wlogp | 5.53 |
| Mlogp | 3.86 |
| Silicos-it log p | 5.57 |
| Consensus log p | 5.18 |
| Esol log s | -5.86 |
| Esol solubility (mg/ml) | 0.000495 |
| Esol solubility (mol/l) | 0.00000139 |
| Esol class | Moderately |
| Ali log s | -7 |
| Ali solubility (mg/ml) | 0.0000352 |
| Ali solubility (mol/l) | 9.89E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.74 |
| Silicos-it solubility (mg/ml) | 0.000656 |
| Silicos-it solubility (mol/l) | 0.00000184 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.93 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 4.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.875 |
| Logd | 4.457 |
| Logp | 6.644 |
| F (20%) | 0.985 |
| F (30%) | 0.991 |
| Mdck | - |
| Ppb | 99.59% |
| Vdss | 4.51 |
| Fu | 1.25% |
| Cyp1a2-inh | 0.365 |
| Cyp1a2-sub | 0.817 |
| Cyp2c19-inh | 0.805 |
| Cyp2c19-sub | 0.728 |
| Cl | 3.667 |
| T12 | 0.237 |
| H-ht | 0.938 |
| Dili | 0.045 |
| Roa | 0.102 |
| Fdamdd | 0.938 |
| Skinsen | 0.537 |
| Ec | 0.003 |
| Ei | 0.026 |
| Respiratory | 0.555 |
| Bcf | 2.935 |
| Igc50 | 4.862 |
| Lc50 | 5.632 |
| Lc50dm | 6.485 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.084 |
| Nr-aromatase | 0.704 |
| Nr-er | 0.146 |
| Nr-er-lbd | 0.538 |
| Nr-ppar-gamma | 0.285 |
| Sr-are | 0.56 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.586 |
| Sr-mmp | 0.927 |
| Sr-p53 | 0.467 |
| Vol | 393.883 |
| Dense | 0.904 |
| Flex | 0.353 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.538 |
| Synth | 3.748 |
| Fsp3 | 0.565 |
| Mce-18 | 62.278 |
| Natural product-likeness | 2.392 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |