| General Information | |
|---|---|
| ZINC ID | ZINC000028822169 |
| Molecular Weight (Da) | 408 |
| SMILES | CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(CN2CCOCC2)c1 |
| Molecular Formula | C28N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.565 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 30 |
| LogP | 7.764 |
| Activity (Ki) in nM | 660.693 |
| Polar Surface Area (PSA) | 12.47 |
| 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 | 1.11616551 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.57 |
| Ilogp | 4.89 |
| Xlogp3 | 8.12 |
| Wlogp | 6.52 |
| Mlogp | 5.15 |
| Silicos-it log p | 8.17 |
| Consensus log p | 6.57 |
| Esol log s | -7.18 |
| Esol solubility (mg/ml) | 0.0000266 |
| Esol solubility (mol/l) | 6.53E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.24 |
| Ali solubility (mg/ml) | 0.00000235 |
| Ali solubility (mol/l) | 5.77E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.43 |
| Silicos-it solubility (mg/ml) | 0.00000015 |
| Silicos-it solubility (mol/l) | 3.73E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.02 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 3 |
| Synthetic accessibility | 3.46 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.879 |
| Logd | 5.341 |
| Logp | 7.989 |
| F (20%) | 0.299 |
| F (30%) | 0.88 |
| Mdck | 8.23E-06 |
| Ppb | 0.9851 |
| Vdss | 1.813 |
| Fu | 0.0093 |
| Cyp1a2-inh | 0.132 |
| Cyp1a2-sub | 0.808 |
| Cyp2c19-inh | 0.559 |
| Cyp2c19-sub | 0.403 |
| Cl | 7.847 |
| T12 | 0.025 |
| H-ht | 0.243 |
| Dili | 0.099 |
| Roa | 0.282 |
| Fdamdd | 0.274 |
| Skinsen | 0.932 |
| Ec | 0.007 |
| Ei | 0.021 |
| Respiratory | 0.924 |
| Bcf | 2.503 |
| Igc50 | 5.35 |
| Lc50 | 6.071 |
| Lc50dm | 6.213 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.015 |
| Nr-aromatase | 0.58 |
| Nr-er | 0.459 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.505 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.053 |
| Sr-mmp | 0.438 |
| Sr-p53 | 0.01 |
| Vol | 471.143 |
| Dense | 0.865 |
| Flex | 0.5 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.413 |
| Synth | 2.376 |
| Fsp3 | 0.571 |
| Mce-18 | 41.455 |
| Natural product-likeness | -0.649 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |