| General Information | |
|---|---|
| ZINC ID | ZINC000013760073 |
| Molecular Weight (Da) | 378 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NC(CO)CO |
| Molecular Formula | C23N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.928 |
| HBA | 3 |
| HBD | 3 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 27 |
| LogP | 4.968 |
| Activity (Ki) in nM | 363.078 |
| Polar Surface Area (PSA) | 69.56 |
| 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 | 0.66449153 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.61 |
| Ilogp | 4.46 |
| Xlogp3 | 6.53 |
| Wlogp | 4.6 |
| Mlogp | 4.83 |
| Silicos-it log p | 6.17 |
| Consensus log p | 5.59 |
| Esol log s | -5.98 |
| Esol solubility (mg/ml) | 0.000358 |
| Esol solubility (mol/l) | 0.00000105 |
| Esol class | Moderately |
| Ali log s | -6.72 |
| Ali solubility (mg/ml) | 0.0000656 |
| Ali solubility (mol/l) | 0.00000019 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.45 |
| Silicos-it solubility (mg/ml) | 0.00012 |
| Silicos-it solubility (mol/l) | 0.00000035 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.74 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.079 |
| Logd | 1.941 |
| Logp | 0.811 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 95.73% |
| Vdss | 0.717 |
| Fu | 2.29% |
| Cyp1a2-inh | 0.067 |
| Cyp1a2-sub | 0.28 |
| Cyp2c19-inh | 0.142 |
| Cyp2c19-sub | 0.193 |
| Cl | 3.665 |
| T12 | 0.963 |
| H-ht | 0.145 |
| Dili | 0.007 |
| Roa | 0.002 |
| Fdamdd | 0.04 |
| Skinsen | 0.952 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.886 |
| Bcf | 0.806 |
| Igc50 | 4.414 |
| Lc50 | 2.933 |
| Lc50dm | 3.731 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.004 |
| Nr-aromatase | 0.041 |
| Nr-er | 0.075 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.818 |
| Sr-are | 0.691 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.946 |
| Sr-mmp | 0.214 |
| Sr-p53 | 0.729 |
| Vol | 430.549 |
| Dense | 0.876 |
| Flex | 3.6 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.256 |
| Synth | 2.947 |
| Fsp3 | 0.609 |
| Mce-18 | 0 |
| Natural product-likeness | 0.638 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |