| General Information | |
|---|---|
| ZINC ID | ZINC000028965852 |
| Molecular Weight (Da) | 328 |
| SMILES | CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CCCC(C)C)cc1OC2(C)C |
| Molecular Formula | C22O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.994 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 6.336 |
| Activity (Ki) in nM | 141.254 |
| 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 | 0.81414449 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.64 |
| Ilogp | 3.98 |
| Xlogp3 | 7.66 |
| Wlogp | 5.98 |
| Mlogp | 4.61 |
| Silicos-it log p | 5.63 |
| Consensus log p | 5.57 |
| Esol log s | -6.62 |
| Esol solubility (mg/ml) | 0.0000782 |
| Esol solubility (mol/l) | 0.00000023 |
| Esol class | Poorly sol |
| Ali log s | -8.12 |
| Ali solubility (mg/ml) | 0.0000025 |
| Ali solubility (mol/l) | 7.61E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.95 |
| Silicos-it solubility (mg/ml) | 0.000366 |
| Silicos-it solubility (mol/l) | 0.00000111 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.87 |
| 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 | 4.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.213 |
| Logd | 5.704 |
| Logp | 7.925 |
| F (20%) | 0.982 |
| F (30%) | 0.968 |
| Mdck | - |
| Ppb | 99.94% |
| Vdss | 6.915 |
| Fu | 2.51% |
| Cyp1a2-inh | 0.172 |
| Cyp1a2-sub | 0.554 |
| Cyp2c19-inh | 0.856 |
| Cyp2c19-sub | 0.853 |
| Cl | 5.191 |
| T12 | 0.107 |
| H-ht | 0.926 |
| Dili | 0.246 |
| Roa | 0.087 |
| Fdamdd | 0.924 |
| Skinsen | 0.394 |
| Ec | 0.006 |
| Ei | 0.282 |
| Respiratory | 0.463 |
| Bcf | 3.056 |
| Igc50 | 5.061 |
| Lc50 | 6.122 |
| Lc50dm | 6.142 |
| Nr-ar | 0.112 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.595 |
| Nr-aromatase | 0.69 |
| Nr-er | 0.133 |
| Nr-er-lbd | 0.319 |
| Nr-ppar-gamma | 0.266 |
| Sr-are | 0.509 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.161 |
| Sr-mmp | 0.937 |
| Sr-p53 | 0.272 |
| Vol | 370.433 |
| Dense | 0.886 |
| Flex | 0.25 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.689 |
| Synth | 3.504 |
| Fsp3 | 0.636 |
| Mce-18 | 65.556 |
| Natural product-likeness | 2.184 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |