| General Information | |
|---|---|
| ZINC ID | ZINC000146820730 |
| Molecular Weight (Da) | 383 |
| SMILES | CCCCCOc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)ccc1OC |
| Molecular Formula | C23N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.241 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 28 |
| LogP | 4.789 |
| Activity (Ki) in nM | 4.786 |
| Polar Surface Area (PSA) | 67.79 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.04973948 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.89 |
| Xlogp3 | 4.22 |
| Wlogp | 4.23 |
| Mlogp | 3.01 |
| Silicos-it log p | 5.18 |
| Consensus log p | 4.11 |
| Esol log s | -4.4 |
| Esol solubility (mg/ml) | 1.52E-02 |
| Esol solubility (mol/l) | 3.97E-05 |
| Esol class | Moderately |
| Ali log s | -5.35 |
| Ali solubility (mg/ml) | 1.70E-03 |
| Ali solubility (mol/l) | 4.43E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -7.05 |
| Silicos-it solubility (mg/ml) | 3.43E-05 |
| Silicos-it solubility (mol/l) | 8.93E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.64 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.655 |
| Logd | 4.057 |
| Logp | 4.355 |
| F (20%) | 0.901 |
| F (30%) | 0.775 |
| Mdck | 2.20E-05 |
| Ppb | 0.9764 |
| Vdss | 0.719 |
| Fu | 0.0106 |
| Cyp1a2-inh | 0.713 |
| Cyp1a2-sub | 0.643 |
| Cyp2c19-inh | 0.938 |
| Cyp2c19-sub | 0.18 |
| Cl | 9.865 |
| T12 | 0.699 |
| H-ht | 0.174 |
| Dili | 0.155 |
| Roa | 0.026 |
| Fdamdd | 0.087 |
| Skinsen | 0.878 |
| Ec | 0.003 |
| Ei | 0.049 |
| Respiratory | 0.158 |
| Bcf | 1.171 |
| Igc50 | 4.938 |
| Lc50 | 5.618 |
| Lc50dm | 5.885 |
| Nr-ar | 0.125 |
| Nr-ar-lbd | 0.485 |
| Nr-ahr | 0.846 |
| Nr-aromatase | 0.767 |
| Nr-er | 0.896 |
| Nr-er-lbd | 0.594 |
| Nr-ppar-gamma | 0.73 |
| Sr-are | 0.903 |
| Sr-atad5 | 0.969 |
| Sr-hse | 0.457 |
| Sr-mmp | 0.74 |
| Sr-p53 | 0.934 |
| Vol | 414.317 |
| Dense | 0.925 |
| Flex | 14 |
| Nstereo | 0.857 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 5 |
| Toxicophores | 3 |
| Qed | 3 |
| Synth | 0.447 |
| Fsp3 | 2.051 |
| Mce-18 | 0.348 |
| Natural product-likeness | 12 |
| Alarm nmr | 0.025 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 5 |
| Gsk | Rejected |
| Goldentriangle | Rejected |