| General Information | |
|---|---|
| ZINC ID | ZINC000040865784 |
| Molecular Weight (Da) | 359 |
| SMILES | CCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21 |
| Molecular Formula | C23O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.244 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 5.452 |
| Activity (Ki) in nM | 3235.94 |
| 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 | 0.818 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 3.99 |
| Xlogp3 | 6.36 |
| Wlogp | 5.44 |
| Mlogp | 3.95 |
| Silicos-it log p | 5.27 |
| Consensus log p | 5 |
| Esol log s | -5.91 |
| Esol solubility (mg/ml) | 0.000441 |
| Esol solubility (mol/l) | 0.00000123 |
| Esol class | Moderately |
| Ali log s | -7.19 |
| Ali solubility (mg/ml) | 0.0000229 |
| Ali solubility (mol/l) | 6.39E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.76 |
| Silicos-it solubility (mg/ml) | 0.000617 |
| Silicos-it solubility (mol/l) | 0.00000172 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.97 |
| 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 | 4.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.672 |
| Logd | 4.642 |
| Logp | 7.175 |
| F (20%) | 1 |
| F (30%) | 0.996 |
| Mdck | - |
| Ppb | 98.68% |
| Vdss | 6.911 |
| Fu | 2.50% |
| Cyp1a2-inh | 0.21 |
| Cyp1a2-sub | 0.692 |
| Cyp2c19-inh | 0.478 |
| Cyp2c19-sub | 0.734 |
| Cl | 5.442 |
| T12 | 0.092 |
| H-ht | 0.415 |
| Dili | 0.075 |
| Roa | 0.195 |
| Fdamdd | 0.914 |
| Skinsen | 0.642 |
| Ec | 0.004 |
| Ei | 0.585 |
| Respiratory | 0.958 |
| Bcf | 2.094 |
| Igc50 | 4.888 |
| Lc50 | 5.578 |
| Lc50dm | 5.586 |
| Nr-ar | 0.023 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.027 |
| Nr-aromatase | 0.766 |
| Nr-er | 0.309 |
| Nr-er-lbd | 0.872 |
| Nr-ppar-gamma | 0.038 |
| Sr-are | 0.615 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.222 |
| Sr-mmp | 0.967 |
| Sr-p53 | 0.113 |
| Vol | 396.52 |
| Dense | 0.903 |
| 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 | - |
| Toxicophores | 1 |
| Qed | 0.689 |
| Synth | 3.819 |
| Fsp3 | 0.652 |
| Mce-18 | 71.789 |
| Natural product-likeness | 1.909 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |