| General Information | |
|---|---|
| ZINC ID | ZINC000013758802 |
| Molecular Weight (Da) | 359 |
| SMILES | CCCCC/C=Cc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21 |
| Molecular Formula | C23O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.765 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 5.644 |
| Activity (Ki) in nM | 9.55 |
| 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 | 0.722 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 4.18 |
| Xlogp3 | 5.72 |
| Wlogp | 5.54 |
| Mlogp | 3.95 |
| Silicos-it log p | 5.43 |
| Consensus log p | 4.96 |
| Esol log s | -5.44 |
| Esol solubility (mg/ml) | 0.0013 |
| Esol solubility (mol/l) | 0.00000362 |
| Esol class | Moderately |
| Ali log s | -6.53 |
| Ali solubility (mg/ml) | 0.000106 |
| Ali solubility (mol/l) | 0.00000029 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.45 |
| Silicos-it solubility (mg/ml) | 0.00126 |
| Silicos-it solubility (mol/l) | 0.00000352 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.43 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.995 |
| Logd | 5.009 |
| Logp | 6.86 |
| F (20%) | 0.85 |
| F (30%) | 0.119 |
| Mdck | 1.84E-05 |
| Ppb | 0.9976 |
| Vdss | 4.479 |
| Fu | 0.0178 |
| Cyp1a2-inh | 0.47 |
| Cyp1a2-sub | 0.798 |
| Cyp2c19-inh | 0.522 |
| Cyp2c19-sub | 0.679 |
| Cl | 6.343 |
| T12 | 0.218 |
| H-ht | 0.903 |
| Dili | 0.545 |
| Roa | 0.197 |
| Fdamdd | 0.926 |
| Skinsen | 0.476 |
| Ec | 0.004 |
| Ei | 0.144 |
| Respiratory | 0.756 |
| Bcf | 2.24 |
| Igc50 | 5.113 |
| Lc50 | 5.532 |
| Lc50dm | 5.367 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.845 |
| Nr-aromatase | 0.312 |
| Nr-er | 0.129 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.361 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.839 |
| Sr-mmp | 0.848 |
| Sr-p53 | 0.696 |
| Vol | 396.52 |
| Dense | 0.903 |
| Flex | 0.353 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 0.646 |
| Synth | 3.722 |
| Fsp3 | 0.652 |
| Mce-18 | 64 |
| Natural product-likeness | 2.281 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |