| General Information | |
|---|---|
| ZINC ID | ZINC000013676032 |
| Molecular Weight (Da) | 348 |
| SMILES | CCCCCCc1ccc(OCCCCCC(=O)NC2CC2)cc1O |
| Molecular Formula | C21N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.931 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 25 |
| LogP | 5.345 |
| Activity (Ki) in nM | 537.032 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.06556654 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 4.2 |
| Xlogp3 | 5.38 |
| Wlogp | 4.67 |
| Mlogp | 3.07 |
| Silicos-it log p | 5.39 |
| Consensus log p | 4.54 |
| Esol log s | -4.64 |
| Esol solubility (mg/ml) | 0.00801 |
| Esol solubility (mol/l) | 0.000023 |
| Esol class | Moderately |
| Ali log s | -6.36 |
| Ali solubility (mg/ml) | 0.00015 |
| Ali solubility (mol/l) | 0.00000043 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.56 |
| Silicos-it solubility (mg/ml) | 0.0000957 |
| Silicos-it solubility (mol/l) | 0.00000027 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.6 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| 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 | 2.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.115 |
| Logd | 4.219 |
| Logp | 5.233 |
| F (20%) | 0.986 |
| F (30%) | 0.998 |
| Mdck | 2.39E-05 |
| Ppb | 0.9742 |
| Vdss | 0.798 |
| Fu | 0.0166 |
| Cyp1a2-inh | 0.628 |
| Cyp1a2-sub | 0.637 |
| Cyp2c19-inh | 0.825 |
| Cyp2c19-sub | 0.136 |
| Cl | 8.538 |
| T12 | 0.451 |
| H-ht | 0.363 |
| Dili | 0.048 |
| Roa | 0.574 |
| Fdamdd | 0.194 |
| Skinsen | 0.929 |
| Ec | 0.003 |
| Ei | 0.04 |
| Respiratory | 0.151 |
| Bcf | 0.746 |
| Igc50 | 4.925 |
| Lc50 | 4.964 |
| Lc50dm | 5.255 |
| Nr-ar | 0.379 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.764 |
| Nr-aromatase | 0.769 |
| Nr-er | 0.555 |
| Nr-er-lbd | 0.018 |
| Nr-ppar-gamma | 0.95 |
| Sr-are | 0.63 |
| Sr-atad5 | 0.103 |
| Sr-hse | 0.621 |
| Sr-mmp | 0.916 |
| Sr-p53 | 0.625 |
| Vol | 381.481 |
| Dense | 0.91 |
| Flex | 1.4 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.507 |
| Synth | 2.075 |
| Fsp3 | 0.667 |
| Mce-18 | 23.886 |
| Natural product-likeness | -0.267 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |