| General Information | |
|---|---|
| ZINC ID | ZINC000028822140 |
| Molecular Weight (Da) | 339 |
| SMILES | CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(OC)c1 |
| Molecular Formula | C24O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.411 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 25 |
| LogP | 7.986 |
| Activity (Ki) in nM | 323.594 |
| Polar Surface Area (PSA) | 9.23 |
| 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 | 1.12665462 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.84 |
| Xlogp3 | 8.63 |
| Wlogp | 7.23 |
| Mlogp | 5.92 |
| Silicos-it log p | 7.83 |
| Consensus log p | 6.89 |
| Esol log s | -7.2 |
| Esol solubility (mg/ml) | 0.0000212 |
| Esol solubility (mol/l) | 6.27E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.7 |
| Ali solubility (mg/ml) | 0.00000067 |
| Ali solubility (mol/l) | 1.99E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.02 |
| Silicos-it solubility (mg/ml) | 0.00000032 |
| Silicos-it solubility (mol/l) | 9.59E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.24 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.219 |
| Logd | 5.496 |
| Logp | 8.254 |
| F (20%) | 0.986 |
| F (30%) | 0.996 |
| Mdck | - |
| Ppb | 99.77% |
| Vdss | 2.845 |
| Fu | 1.51% |
| Cyp1a2-inh | 0.252 |
| Cyp1a2-sub | 0.897 |
| Cyp2c19-inh | 0.702 |
| Cyp2c19-sub | 0.531 |
| Cl | 5.986 |
| T12 | 0.052 |
| H-ht | 0.046 |
| Dili | 0.347 |
| Roa | 0.104 |
| Fdamdd | 0.24 |
| Skinsen | 0.721 |
| Ec | 0.18 |
| Ei | 0.948 |
| Respiratory | 0.04 |
| Bcf | 2.907 |
| Igc50 | 5.497 |
| Lc50 | 6.287 |
| Lc50dm | 6.538 |
| Nr-ar | 0.081 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.02 |
| Nr-aromatase | 0.053 |
| Nr-er | 0.408 |
| Nr-er-lbd | 0.028 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.271 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.045 |
| Sr-mmp | 0.317 |
| Sr-p53 | 0.012 |
| Vol | 399.519 |
| Dense | 0.847 |
| Flex | 0.667 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.461 |
| Synth | 2.154 |
| Fsp3 | 0.5 |
| Mce-18 | 15 |
| Natural product-likeness | -0.091 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |