| General Information | |
|---|---|
| ZINC ID | ZINC000013678329 |
| Molecular Weight (Da) | 421 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)c(=O)c2ccccc21 |
| Molecular Formula | C27N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.822 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 5.665 |
| Activity (Ki) in nM | 14.125 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 0.87844538 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.63 |
| Ilogp | 3.83 |
| Xlogp3 | 6.44 |
| Wlogp | 5.67 |
| Mlogp | 4.04 |
| Silicos-it log p | 5.91 |
| Consensus log p | 5.18 |
| Esol log s | -6.28 |
| Esol solubility (mg/ml) | 2.20E-04 |
| Esol solubility (mol/l) | 5.23E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.31 |
| Ali solubility (mg/ml) | 2.07E-05 |
| Ali solubility (mol/l) | 4.93E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.97 |
| Silicos-it solubility (mg/ml) | 4.50E-06 |
| Silicos-it solubility (mol/l) | 1.07E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.29 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 5.3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.59 |
| Logd | 4.166 |
| Logp | 5.835 |
| F (20%) | 0.003 |
| F (30%) | 0.25 |
| Mdck | 1.90E-05 |
| Ppb | 0.8568 |
| Vdss | 0.842 |
| Fu | 0.0686 |
| Cyp1a2-inh | 0.073 |
| Cyp1a2-sub | 0.294 |
| Cyp2c19-inh | 0.686 |
| Cyp2c19-sub | 0.789 |
| Cl | 1.267 |
| T12 | 0.03 |
| H-ht | 0.846 |
| Dili | 0.652 |
| Roa | 0.156 |
| Fdamdd | 0.951 |
| Skinsen | 0.779 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.319 |
| Bcf | 1.024 |
| Igc50 | 4.202 |
| Lc50 | 3.882 |
| Lc50dm | 5.665 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.878 |
| Nr-aromatase | 0.112 |
| Nr-er | 0.084 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.463 |
| Sr-atad5 | 0.294 |
| Sr-hse | 0.83 |
| Sr-mmp | 0.746 |
| Sr-p53 | 0.61 |
| Vol | 456.521 |
| Dense | 0.921 |
| Flex | 25 |
| Nstereo | 0.28 |
| Nongenotoxic carcinogenicity | 4 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.612 |
| Fsp3 | 4.879 |
| Mce-18 | 0.63 |
| Natural product-likeness | 107.091 |
| Alarm nmr | -0.825 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |