| General Information | |
|---|---|
| ZINC ID | ZINC000036294903 |
| Molecular Weight (Da) | 309 |
| SMILES | CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)cc1 |
| Molecular Formula | C23 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.948 |
| HBA | 0 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 23 |
| LogP | 8.002 |
| Activity (Ki) in nM | 2137.962 |
| Polar Surface Area (PSA) | 0 |
| 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 | 1.23828983 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.69 |
| Xlogp3 | 8.66 |
| Wlogp | 7.22 |
| Mlogp | 7.43 |
| Silicos-it log p | 7.75 |
| Consensus log p | 7.15 |
| Esol log s | -7.13 |
| Esol solubility (mg/ml) | 2.27E-05 |
| Esol solubility (mol/l) | 7.37E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.54 |
| Ali solubility (mg/ml) | 8.94E-07 |
| Ali solubility (mol/l) | 2.90E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.91 |
| Silicos-it solubility (mg/ml) | 3.82E-07 |
| Silicos-it solubility (mol/l) | 1.24E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.03 |
| 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 | 1 |
| Synthetic accessibility | 2.62 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.267 |
| Logd | 5.546 |
| Logp | 8.371 |
| F (20%) | 0.644 |
| F (30%) | 0.998 |
| Mdck | 5.29E-06 |
| Ppb | 0.9995 |
| Vdss | 2.162 |
| Fu | 0.0141 |
| Cyp1a2-inh | 0.239 |
| Cyp1a2-sub | 0.713 |
| Cyp2c19-inh | 0.496 |
| Cyp2c19-sub | 0.2 |
| Cl | 5.233 |
| T12 | 0.036 |
| H-ht | 0.048 |
| Dili | 0.106 |
| Roa | 0.165 |
| Fdamdd | 0.254 |
| Skinsen | 0.906 |
| Ec | 0.811 |
| Ei | 0.972 |
| Respiratory | 0.044 |
| Bcf | 3.035 |
| Igc50 | 5.532 |
| Lc50 | 6.202 |
| Lc50dm | 6.298 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.006 |
| Nr-aromatase | 0.029 |
| Nr-er | 0.5 |
| Nr-er-lbd | 0.057 |
| Nr-ppar-gamma | 0.039 |
| Sr-are | 0.183 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.055 |
| Sr-mmp | 0.426 |
| Sr-p53 | 0.004 |
| Vol | 373.432 |
| Dense | 0.825 |
| Flex | 12 |
| Nstereo | 0.583 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.474 |
| Fsp3 | 1.987 |
| Mce-18 | 0.478 |
| Natural product-likeness | 14 |
| Alarm nmr | -0.222 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |