| General Information | |
|---|---|
| ZINC ID | ZINC000013760078 |
| Molecular Weight (Da) | 410 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NCc1ccc(O)cc1 |
| Molecular Formula | C27N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.98 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 30 |
| LogP | 7.334 |
| Activity (Ki) in nM | 100 |
| Polar Surface Area (PSA) | 49.33 |
| 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 | 0.78451395 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.44 |
| Ilogp | 3.87 |
| Xlogp3 | 5.12 |
| Wlogp | 7 |
| Mlogp | 2.81 |
| Silicos-it log p | 3.92 |
| Consensus log p | 4.16 |
| Esol log s | -5.77 |
| Esol solubility (mg/ml) | 0.000774 |
| Esol solubility (mol/l) | 0.0000017 |
| Esol class | Moderately |
| Ali log s | -6.71 |
| Ali solubility (mg/ml) | 0.0000882 |
| Ali solubility (mol/l) | 0.00000019 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.83 |
| Silicos-it solubility (mg/ml) | 0.00000666 |
| Silicos-it solubility (mol/l) | 1.47E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.44 |
| 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 | 4.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.597 |
| Logd | 3.423 |
| Logp | 3.012 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 7.26E-05 |
| Ppb | 1.0044 |
| Vdss | 2.022 |
| Fu | 0.0068 |
| Cyp1a2-inh | 0.259 |
| Cyp1a2-sub | 0.913 |
| Cyp2c19-inh | 0.803 |
| Cyp2c19-sub | 0.316 |
| Cl | 3.86 |
| T12 | 0.947 |
| H-ht | 0.188 |
| Dili | 0.009 |
| Roa | 0.004 |
| Fdamdd | 0.225 |
| Skinsen | 0.969 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.735 |
| Bcf | 1.177 |
| Igc50 | 5.318 |
| Lc50 | 2.37 |
| Lc50dm | 4.709 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.006 |
| Nr-aromatase | 0.075 |
| Nr-er | 0.482 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.95 |
| Sr-are | 0.722 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.939 |
| Sr-mmp | 0.69 |
| Sr-p53 | 0.238 |
| Vol | 474.477 |
| Dense | 0.863 |
| Flex | 1.545 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.225 |
| Synth | 2.706 |
| Fsp3 | 0.444 |
| Mce-18 | 6 |
| Natural product-likeness | 0.402 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |