| General Information | |
|---|---|
| ZINC ID | ZINC000013676038 |
| Molecular Weight (Da) | 418 |
| SMILES | CCCCCCc1ccc(OCCCCCCCCCCC(=O)NC2CC2)cc1O |
| Molecular Formula | C26N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.936 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 30 |
| LogP | 7.626 |
| Activity (Ki) in nM | 346.737 |
| 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 | 1.09281063 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.73 |
| Ilogp | 5.35 |
| Xlogp3 | 8.08 |
| Wlogp | 6.62 |
| Mlogp | 4.13 |
| Silicos-it log p | 7.49 |
| Consensus log p | 6.33 |
| Esol log s | -6.41 |
| Esol solubility (mg/ml) | 1.61E-04 |
| Esol solubility (mol/l) | 3.86E-07 |
| Esol class | Poorly sol |
| Ali log s | -9.17 |
| Ali solubility (mg/ml) | 2.85E-07 |
| Ali solubility (mol/l) | 6.83E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.53 |
| Silicos-it solubility (mg/ml) | 1.24E-06 |
| Silicos-it solubility (mol/l) | 2.96E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.11 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.326 |
| Logd | 4.655 |
| Logp | 7.495 |
| F (20%) | 0.959 |
| F (30%) | 1 |
| Mdck | 1.70E-05 |
| Ppb | 0.9813 |
| Vdss | 1.371 |
| Fu | 0.009 |
| Cyp1a2-inh | 0.176 |
| Cyp1a2-sub | 0.231 |
| Cyp2c19-inh | 0.576 |
| Cyp2c19-sub | 0.067 |
| Cl | 6.309 |
| T12 | 0.229 |
| H-ht | 0.317 |
| Dili | 0.107 |
| Roa | 0.252 |
| Fdamdd | 0.135 |
| Skinsen | 0.95 |
| Ec | 0.003 |
| Ei | 0.039 |
| Respiratory | 0.458 |
| Bcf | 1.066 |
| Igc50 | 5.491 |
| Lc50 | 4.314 |
| Lc50dm | 5.512 |
| Nr-ar | 0.179 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.565 |
| Nr-aromatase | 0.575 |
| Nr-er | 0.463 |
| Nr-er-lbd | 0.02 |
| Nr-ppar-gamma | 0.951 |
| Sr-are | 0.737 |
| Sr-atad5 | 0.04 |
| Sr-hse | 0.699 |
| Sr-mmp | 0.937 |
| Sr-p53 | 0.342 |
| Vol | 467.961 |
| Dense | 0.892 |
| Flex | 10 |
| Nstereo | 1.9 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.262 |
| Fsp3 | 2.194 |
| Mce-18 | 0.731 |
| Natural product-likeness | 23.467 |
| Alarm nmr | -0.223 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |