| General Information | |
|---|---|
| ZINC ID | ZINC000013779273 |
| Molecular Weight (Da) | 357 |
| SMILES | CCCCCCC(=O)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 |
| Molecular Formula | C23O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.434 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 6.005 |
| Activity (Ki) in nM | 83.176 |
| Polar Surface Area (PSA) | 46.53 |
| 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 | 0.864 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.61 |
| Ilogp | 4.19 |
| Xlogp3 | 6.29 |
| Wlogp | 6.16 |
| Mlogp | 3.86 |
| Silicos-it log p | 5.75 |
| Consensus log p | 5.25 |
| Esol log s | -5.79 |
| Esol solubility (mg/ml) | 0.000581 |
| Esol solubility (mol/l) | 0.00000163 |
| Esol class | Moderately |
| Ali log s | -7.06 |
| Ali solubility (mg/ml) | 0.0000314 |
| Ali solubility (mol/l) | 0.00000008 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.26 |
| Silicos-it solubility (mg/ml) | 0.000197 |
| Silicos-it solubility (mol/l) | 0.00000055 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.01 |
| Lipinski number of violations | 0 |
| 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 | 2 |
| Synthetic accessibility | 4.36 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.639 |
| Logd | 5.155 |
| Logp | 7.533 |
| F (20%) | 0.994 |
| F (30%) | 0.887 |
| Mdck | 1.66E-05 |
| Ppb | 0.9925 |
| Vdss | 5.116 |
| Fu | 0.0166 |
| Cyp1a2-inh | 0.289 |
| Cyp1a2-sub | 0.797 |
| Cyp2c19-inh | 0.857 |
| Cyp2c19-sub | 0.476 |
| Cl | 4.156 |
| T12 | 0.118 |
| H-ht | 0.796 |
| Dili | 0.29 |
| Roa | 0.309 |
| Fdamdd | 0.812 |
| Skinsen | 0.118 |
| Ec | 0.003 |
| Ei | 0.044 |
| Respiratory | 0.891 |
| Bcf | 2.414 |
| Igc50 | 5.099 |
| Lc50 | 6.077 |
| Lc50dm | 6.111 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.732 |
| Nr-aromatase | 0.828 |
| Nr-er | 0.29 |
| Nr-er-lbd | 0.789 |
| Nr-ppar-gamma | 0.658 |
| Sr-are | 0.546 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.501 |
| Sr-mmp | 0.949 |
| Sr-p53 | 0.498 |
| Vol | 393.883 |
| Dense | 0.904 |
| Flex | 0.353 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.377 |
| Synth | 3.46 |
| Fsp3 | 0.609 |
| Mce-18 | 65.405 |
| Natural product-likeness | 1.856 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |