| General Information | |
|---|---|
| ZINC ID | ZINC000013685181 |
| Molecular Weight (Da) | 364 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NOCCO |
| Molecular Formula | C22N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.584 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 26 |
| LogP | 5.324 |
| Activity (Ki) in nM | 467.735 |
| Polar Surface Area (PSA) | 58.56 |
| 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 | 1.02708625 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.59 |
| Ilogp | 4.25 |
| Xlogp3 | 5.92 |
| Wlogp | 5.17 |
| Mlogp | 3.84 |
| Silicos-it log p | 5.43 |
| Consensus log p | 4.98 |
| Esol log s | -6.55 |
| Esol solubility (mg/ml) | 0.000132 |
| Esol solubility (mol/l) | 0.00000028 |
| Esol class | Poorly sol |
| Ali log s | -6.96 |
| Ali solubility (mg/ml) | 0.0000512 |
| Ali solubility (mol/l) | 0.0000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.49 |
| Silicos-it solubility (mg/ml) | 0.0000015 |
| Silicos-it solubility (mol/l) | 3.20E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.96 |
| 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 | 6.03 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.131 |
| Logd | 2.01 |
| Logp | 1.618 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 98.92% |
| Vdss | 1.164 |
| Fu | 0.77% |
| Cyp1a2-inh | 0.117 |
| Cyp1a2-sub | 0.856 |
| Cyp2c19-inh | 0.362 |
| Cyp2c19-sub | 0.32 |
| Cl | 4.28 |
| T12 | 0.959 |
| H-ht | 0.095 |
| Dili | 0.009 |
| Roa | 0.002 |
| Fdamdd | 0.058 |
| Skinsen | 0.961 |
| Ec | 0.004 |
| Ei | 0.08 |
| Respiratory | 0.868 |
| Bcf | 1.239 |
| Igc50 | 4.797 |
| Lc50 | 2.883 |
| Lc50dm | 3.868 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.011 |
| Nr-aromatase | 0.27 |
| Nr-er | 0.129 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.932 |
| Sr-are | 0.744 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.926 |
| Sr-mmp | 0.254 |
| Sr-p53 | 0.953 |
| Vol | 413.253 |
| Dense | 0.879 |
| Flex | 3.6 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.213 |
| Synth | 3.042 |
| Fsp3 | 0.591 |
| Mce-18 | 0 |
| Natural product-likeness | 0.578 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |