| General Information | |
|---|---|
| ZINC ID | ZINC000045338494 |
| Molecular Weight (Da) | 457 |
| SMILES | CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(OC)cc3)c(Cl)nc12 |
| Molecular Formula | C25Cl1N2O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.554 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 32 |
| LogP | 5.741 |
| Activity (Ki) in nM | 1318.257 |
| Polar Surface Area (PSA) | 69.68 |
| 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 | 0.89623308 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.54 |
| Xlogp3 | 6.09 |
| Wlogp | 5.45 |
| Mlogp | 3.12 |
| Silicos-it log p | 6.27 |
| Consensus log p | 5.09 |
| Esol log s | -6.09 |
| Esol solubility (mg/ml) | 3.73E-04 |
| Esol solubility (mol/l) | 8.17E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.33 |
| Ali solubility (mg/ml) | 2.12E-05 |
| Ali solubility (mol/l) | 4.63E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.51 |
| Silicos-it solubility (mg/ml) | 1.40E-07 |
| Silicos-it solubility (mol/l) | 3.06E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.76 |
| 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 | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.435 |
| Logd | 4.181 |
| Logp | 5.034 |
| F (20%) | 0.003 |
| F (30%) | 0.008 |
| Mdck | 1.36E-05 |
| Ppb | 0.9963 |
| Vdss | 0.629 |
| Fu | 0.0088 |
| Cyp1a2-inh | 0.495 |
| Cyp1a2-sub | 0.914 |
| Cyp2c19-inh | 0.934 |
| Cyp2c19-sub | 0.405 |
| Cl | 5.767 |
| T12 | 0.152 |
| H-ht | 0.416 |
| Dili | 0.821 |
| Roa | 0.087 |
| Fdamdd | 0.803 |
| Skinsen | 0.406 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.613 |
| Bcf | 1.827 |
| Igc50 | 5.07 |
| Lc50 | 6.613 |
| Lc50dm | 6.639 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.024 |
| Nr-ahr | 0.836 |
| Nr-aromatase | 0.778 |
| Nr-er | 0.521 |
| Nr-er-lbd | 0.048 |
| Nr-ppar-gamma | 0.952 |
| Sr-are | 0.899 |
| Sr-atad5 | 0.841 |
| Sr-hse | 0.619 |
| Sr-mmp | 0.725 |
| Sr-p53 | 0.849 |
| Vol | 463.924 |
| Dense | 0.983 |
| Flex | 18 |
| Nstereo | 0.667 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.307 |
| Fsp3 | 2.28 |
| Mce-18 | 0.36 |
| Natural product-likeness | 18 |
| Alarm nmr | -0.662 |
| Bms | 3 |
| Chelating | 1 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |