| General Information | |
|---|---|
| ZINC ID | ZINC000029553924 |
| Molecular Weight (Da) | 387 |
| SMILES | CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21 |
| Molecular Formula | C25O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.683 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 6.141 |
| Activity (Ki) in nM | 131.826 |
| Polar Surface Area (PSA) | 35.53 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.91400384 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.72 |
| Ilogp | 4.57 |
| Xlogp3 | 6.76 |
| Wlogp | 6.57 |
| Mlogp | 4.37 |
| Silicos-it log p | 6.83 |
| Consensus log p | 5.82 |
| Esol log s | -6.19 |
| Esol solubility (mg/ml) | 0.000248 |
| Esol solubility (mol/l) | 0.00000064 |
| Esol class | Poorly sol |
| Ali log s | -7.31 |
| Ali solubility (mg/ml) | 0.0000188 |
| Ali solubility (mol/l) | 4.87E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.56 |
| Silicos-it solubility (mg/ml) | 0.0000106 |
| Silicos-it solubility (mol/l) | 2.74E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.86 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.324 |
| Logd | 5.692 |
| Logp | 7.724 |
| F (20%) | 0.999 |
| F (30%) | 0.997 |
| Mdck | 1.01E-05 |
| Ppb | 0.9829 |
| Vdss | 2.603 |
| Fu | 0.0259 |
| Cyp1a2-inh | 0.094 |
| Cyp1a2-sub | 0.942 |
| Cyp2c19-inh | 0.526 |
| Cyp2c19-sub | 0.947 |
| Cl | 4.53 |
| T12 | 0.108 |
| H-ht | 0.798 |
| Dili | 0.433 |
| Roa | 0.182 |
| Fdamdd | 0.868 |
| Skinsen | 0.135 |
| Ec | 0.004 |
| Ei | 0.11 |
| Respiratory | 0.954 |
| Bcf | 2.988 |
| Igc50 | 5.186 |
| Lc50 | 6.051 |
| Lc50dm | 6.182 |
| Nr-ar | 0.361 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.245 |
| Nr-aromatase | 0.781 |
| Nr-er | 0.216 |
| Nr-er-lbd | 0.06 |
| Nr-ppar-gamma | 0.866 |
| Sr-are | 0.399 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.04 |
| Sr-mmp | 0.806 |
| Sr-p53 | 0.696 |
| Vol | 431.112 |
| Dense | 0.896 |
| Flex | 0.412 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.497 |
| Synth | 3.526 |
| Fsp3 | 0.72 |
| Mce-18 | 72.14 |
| Natural product-likeness | 1.458 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |