| General Information | |
|---|---|
| ZINC ID | ZINC000082157174 |
| Molecular Weight (Da) | 384 |
| SMILES | CCCCCCCCCCCCC/C=C/CCC(=O)N(C)[C@H](CO)COC |
| Molecular Formula | C23N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.024 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 27 |
| LogP | 6.003 |
| Activity (Ki) in nM | 1288.25 |
| Polar Surface Area (PSA) | 49.77 |
| 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 | 0.4921751 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.87 |
| Ilogp | 5.05 |
| Xlogp3 | 6.62 |
| Wlogp | 5.49 |
| Mlogp | 3.55 |
| Silicos-it log p | 6.38 |
| Consensus log p | 5.42 |
| Esol log s | -5.07 |
| Esol solubility (mg/ml) | 0.00327 |
| Esol solubility (mol/l) | 0.00000853 |
| Esol class | Moderately |
| Ali log s | -7.47 |
| Ali solubility (mg/ml) | 0.0000131 |
| Ali solubility (mol/l) | 3.42E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.04 |
| Silicos-it solubility (mg/ml) | 0.000347 |
| Silicos-it solubility (mol/l) | 0.0000009 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.94 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.16 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.337 |
| Logd | 4.282 |
| Logp | 5.594 |
| F (20%) | 0.642 |
| F (30%) | 0.984 |
| Mdck | - |
| Ppb | 97.81% |
| Vdss | 1.003 |
| Fu | 1.43% |
| Cyp1a2-inh | 0.082 |
| Cyp1a2-sub | 0.619 |
| Cyp2c19-inh | 0.316 |
| Cyp2c19-sub | 0.45 |
| Cl | 3.871 |
| T12 | 0.366 |
| H-ht | 0.05 |
| Dili | 0.033 |
| Roa | 0.007 |
| Fdamdd | 0.054 |
| Skinsen | 0.956 |
| Ec | 0.006 |
| Ei | 0.343 |
| Respiratory | 0.036 |
| Bcf | 2.21 |
| Igc50 | 5.367 |
| Lc50 | 5.242 |
| Lc50dm | 5.209 |
| Nr-ar | 0.314 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.003 |
| Nr-aromatase | 0.171 |
| Nr-er | 0.184 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.597 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.408 |
| Sr-mmp | 0.485 |
| Sr-p53 | 0.02 |
| Vol | 438.459 |
| Dense | 0.874 |
| Flex | 10 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.237 |
| Synth | 3.048 |
| Fsp3 | 0.87 |
| Mce-18 | 3 |
| Natural product-likeness | 0.625 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |