| General Information | |
|---|---|
| ZINC ID | ZINC000013765613 |
| Molecular Weight (Da) | 352 |
| SMILES | CCCCCCC(C)(C)c1cc(O)c2c(c1)oc(=O)c1ccc(C)cc12 |
| Molecular Formula | C23O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.577 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 6.82 |
| Activity (Ki) in nM | 3.09 |
| Polar Surface Area (PSA) | 50.44 |
| 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 | 1.23 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.43 |
| Ilogp | 4.01 |
| Xlogp3 | 7.43 |
| Wlogp | 6.21 |
| Mlogp | 4.63 |
| Silicos-it log p | 6.71 |
| Consensus log p | 5.8 |
| Esol log s | -6.71 |
| Esol solubility (mg/ml) | 0.0000689 |
| Esol solubility (mol/l) | 0.00000019 |
| Esol class | Poorly sol |
| Ali log s | -8.32 |
| Ali solubility (mg/ml) | 0.00000168 |
| Ali solubility (mol/l) | 4.78E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.29 |
| Silicos-it solubility (mg/ml) | 0.0000018 |
| Silicos-it solubility (mol/l) | 5.11E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.17 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.62 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.17 |
| Logd | 4.902 |
| Logp | 7.48 |
| F (20%) | 0.983 |
| F (30%) | 0.997 |
| Mdck | 1.14E-05 |
| Ppb | 0.9981 |
| Vdss | 0.687 |
| Fu | 0.0186 |
| Cyp1a2-inh | 0.814 |
| Cyp1a2-sub | 0.675 |
| Cyp2c19-inh | 0.886 |
| Cyp2c19-sub | 0.183 |
| Cl | 2.407 |
| T12 | 0.067 |
| H-ht | 0.124 |
| Dili | 0.889 |
| Roa | 0.212 |
| Fdamdd | 0.93 |
| Skinsen | 0.938 |
| Ec | 0.282 |
| Ei | 0.975 |
| Respiratory | 0.786 |
| Bcf | 1.73 |
| Igc50 | 5.468 |
| Lc50 | 5.733 |
| Lc50dm | 6.178 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.831 |
| Nr-aromatase | 0.635 |
| Nr-er | 0.541 |
| Nr-er-lbd | 0.591 |
| Nr-ppar-gamma | 0.974 |
| Sr-are | 0.889 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.82 |
| Sr-mmp | 0.952 |
| Sr-p53 | 0.81 |
| Vol | 388.61 |
| Dense | 0.906 |
| Flex | 0.353 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.326 |
| Synth | 2.553 |
| Fsp3 | 0.435 |
| Mce-18 | 20 |
| Natural product-likeness | 0.529 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |