| General Information | |
|---|---|
| ZINC ID | ZINC000036294559 |
| Molecular Weight (Da) | 343 |
| SMILES | CCCCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 |
| Molecular Formula | C23O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.647 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 25 |
| LogP | 6.997 |
| Activity (Ki) in nM | 0.389 |
| Polar Surface Area (PSA) | 29.46 |
| 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 | 0.939 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 4.26 |
| Xlogp3 | 8.49 |
| Wlogp | 6.52 |
| Mlogp | 4.83 |
| Silicos-it log p | 6.2 |
| Consensus log p | 6.06 |
| Esol log s | -7.09 |
| Esol solubility (mg/ml) | 0.0000276 |
| Esol solubility (mol/l) | 8.06E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.98 |
| Ali solubility (mg/ml) | 0.00000035 |
| Ali solubility (mol/l) | 1.05E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.72 |
| Silicos-it solubility (mg/ml) | 0.0000648 |
| Silicos-it solubility (mol/l) | 0.00000018 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.36 |
| 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 | 1 |
| Synthetic accessibility | 4.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.196 |
| Logd | 5.594 |
| Logp | 8.542 |
| F (20%) | 0.997 |
| F (30%) | 0.991 |
| Mdck | 1.33E-05 |
| Ppb | 1.0008 |
| Vdss | 7.306 |
| Fu | 0.0243 |
| Cyp1a2-inh | 0.18 |
| Cyp1a2-sub | 0.651 |
| Cyp2c19-inh | 0.814 |
| Cyp2c19-sub | 0.698 |
| Cl | 4.309 |
| T12 | 0.084 |
| H-ht | 0.91 |
| Dili | 0.208 |
| Roa | 0.095 |
| Fdamdd | 0.933 |
| Skinsen | 0.678 |
| Ec | 0.007 |
| Ei | 0.475 |
| Respiratory | 0.577 |
| Bcf | 2.846 |
| Igc50 | 5.309 |
| Lc50 | 6.42 |
| Lc50dm | 6.287 |
| Nr-ar | 0.295 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.499 |
| Nr-aromatase | 0.798 |
| Nr-er | 0.214 |
| Nr-er-lbd | 0.118 |
| Nr-ppar-gamma | 0.796 |
| Sr-are | 0.622 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.124 |
| Sr-mmp | 0.943 |
| Sr-p53 | 0.369 |
| Vol | 387.729 |
| Dense | 0.883 |
| Flex | 0.375 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.471 |
| Synth | 3.406 |
| Fsp3 | 0.652 |
| Mce-18 | 62 |
| Natural product-likeness | 2.053 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |