| General Information | |
|---|---|
| ZINC ID | ZINC000002013198 |
| Molecular Weight (Da) | 330 |
| SMILES | CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@H]21 |
| Molecular Formula | C21O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.22 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 24 |
| LogP | 4.994 |
| Activity (Ki) in nM | 7.413 |
| Polar Surface Area (PSA) | 49.69 |
| 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 | 0.758 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.62 |
| Ilogp | 3.81 |
| Xlogp3 | 6.16 |
| Wlogp | 4.71 |
| Mlogp | 3.51 |
| Silicos-it log p | 4.8 |
| Consensus log p | 4.6 |
| Esol log s | -5.62 |
| Esol solubility (mg/ml) | 0.000784 |
| Esol solubility (mol/l) | 0.00000237 |
| Esol class | Moderately |
| Ali log s | -6.99 |
| Ali solubility (mg/ml) | 0.0000341 |
| Ali solubility (mol/l) | 0.0000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.36 |
| Silicos-it solubility (mg/ml) | 0.00143 |
| Silicos-it solubility (mol/l) | 0.00000433 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.94 |
| 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 | 1 |
| Synthetic accessibility | 4.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.997 |
| Logd | 4.476 |
| Logp | 6.341 |
| F (20%) | 0.999 |
| F (30%) | 0.997 |
| Mdck | 2.05E-05 |
| Ppb | 0.9852 |
| Vdss | 6.271 |
| Fu | 0.0197 |
| Cyp1a2-inh | 0.432 |
| Cyp1a2-sub | 0.786 |
| Cyp2c19-inh | 0.719 |
| Cyp2c19-sub | 0.672 |
| Cl | 7.509 |
| T12 | 0.295 |
| H-ht | 0.758 |
| Dili | 0.123 |
| Roa | 0.138 |
| Fdamdd | 0.922 |
| Skinsen | 0.55 |
| Ec | 0.004 |
| Ei | 0.213 |
| Respiratory | 0.931 |
| Bcf | 1.843 |
| Igc50 | 4.947 |
| Lc50 | 5.826 |
| Lc50dm | 5.42 |
| Nr-ar | 0.273 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.451 |
| Nr-aromatase | 0.84 |
| Nr-er | 0.248 |
| Nr-er-lbd | 0.498 |
| Nr-ppar-gamma | 0.753 |
| Sr-are | 0.431 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.479 |
| Sr-mmp | 0.943 |
| Sr-p53 | 0.226 |
| Vol | 361.928 |
| Dense | 0.912 |
| Flex | 0.312 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.607 |
| Synth | 3.587 |
| Fsp3 | 0.619 |
| Mce-18 | 62.588 |
| Natural product-likeness | 2.339 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |