| General Information | |
|---|---|
| ZINC ID | ZINC000095602791 |
| Molecular Weight (Da) | 423 |
| SMILES | CO/C=C[C@@H]1CC[C@@H]2[C@@H](C1)c1c(O)cc(C34CC5CC(CC(C5)C3)C4)cc1OC2(C)C |
| Molecular Formula | C28O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.232 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 31 |
| LogP | 5.686 |
| Activity (Ki) in nM | 67.608 |
| 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 | 0.703 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.71 |
| Ilogp | 4.51 |
| Xlogp3 | 7.38 |
| Wlogp | 6.69 |
| Mlogp | 4.97 |
| Silicos-it log p | 5.75 |
| Consensus log p | 5.86 |
| Esol log s | -7.05 |
| Esol solubility (mg/ml) | 0.0000373 |
| Esol solubility (mol/l) | 8.82E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.02 |
| Ali solubility (mg/ml) | 0.00000402 |
| Ali solubility (mol/l) | 9.51E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.76 |
| Silicos-it solubility (mg/ml) | 0.000738 |
| Silicos-it solubility (mol/l) | 0.00000175 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.64 |
| 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 | 6.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.803 |
| Logd | 5.92 |
| Logp | 7.854 |
| F (20%) | 0.006 |
| F (30%) | 0.456 |
| Mdck | 2.49E-05 |
| Ppb | 0.9133 |
| Vdss | 2.101 |
| Fu | 0.0154 |
| Cyp1a2-inh | 0.074 |
| Cyp1a2-sub | 0.856 |
| Cyp2c19-inh | 0.754 |
| Cyp2c19-sub | 0.664 |
| Cl | 4.102 |
| T12 | 0.058 |
| H-ht | 0.955 |
| Dili | 0.041 |
| Roa | 0.099 |
| Fdamdd | 0.825 |
| Skinsen | 0.027 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.812 |
| Bcf | 3.545 |
| Igc50 | 5.17 |
| Lc50 | 6.482 |
| Lc50dm | 6.329 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.859 |
| Nr-aromatase | 0.038 |
| Nr-er | 0.176 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.601 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.959 |
| Sr-mmp | 0.892 |
| Sr-p53 | 0.418 |
| Vol | 457.33 |
| Dense | 0.923 |
| Flex | 0.103 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.551 |
| Synth | 5.302 |
| Fsp3 | 0.714 |
| Mce-18 | 126.083 |
| Natural product-likeness | 1.566 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |