| General Information | |
|---|---|
| ZINC ID | ZINC000028649197 |
| Molecular Weight (Da) | 380 |
| SMILES | CCCCCCc1c(O)cccc1OCCCCCCCC(=O)NCCO |
| Molecular Formula | C22N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.215 |
| HBA | 4 |
| HBD | 3 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 27 |
| LogP | 5.228 |
| Activity (Ki) in nM | 3981.072 |
| Polar Surface Area (PSA) | 78.79 |
| 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 | 0.82892352 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 3.96 |
| Xlogp3 | 5.22 |
| Wlogp | 4.34 |
| Mlogp | 2.85 |
| Silicos-it log p | 5.55 |
| Consensus log p | 4.38 |
| Esol log s | -4.52 |
| Esol solubility (mg/ml) | 0.0114 |
| Esol solubility (mol/l) | 0.0000299 |
| Esol class | Moderately |
| Ali log s | -6.62 |
| Ali solubility (mg/ml) | 0.0000905 |
| Ali solubility (mol/l) | 0.00000023 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.98 |
| Silicos-it solubility (mg/ml) | 0.0000397 |
| Silicos-it solubility (mol/l) | 0.0000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.91 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.658 |
| Logd | 3.982 |
| Logp | 4.799 |
| F (20%) | 0.998 |
| F (30%) | 0.999 |
| Mdck | 2.57E-05 |
| Ppb | 0.9555 |
| Vdss | 0.706 |
| Fu | 0.0222 |
| Cyp1a2-inh | 0.586 |
| Cyp1a2-sub | 0.329 |
| Cyp2c19-inh | 0.619 |
| Cyp2c19-sub | 0.07 |
| Cl | 9.822 |
| T12 | 0.787 |
| H-ht | 0.053 |
| Dili | 0.026 |
| Roa | 0.02 |
| Fdamdd | 0.008 |
| Skinsen | 0.946 |
| Ec | 0.003 |
| Ei | 0.047 |
| Respiratory | 0.082 |
| Bcf | 0.84 |
| Igc50 | 5.015 |
| Lc50 | 5.009 |
| Lc50dm | 4.706 |
| Nr-ar | 0.194 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.545 |
| Nr-aromatase | 0.763 |
| Nr-er | 0.301 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.894 |
| Sr-are | 0.533 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.645 |
| Sr-mmp | 0.801 |
| Sr-p53 | 0.673 |
| Vol | 416.124 |
| Dense | 0.911 |
| Flex | 2.429 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.373 |
| Synth | 2.194 |
| Fsp3 | 0.682 |
| Mce-18 | 7 |
| Natural product-likeness | 0.082 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |