| General Information | |
|---|---|
| ZINC ID | ZINC000096938073 |
| Molecular Weight (Da) | 419 |
| SMILES | CCCCCn1c2ccccc2c2cc(C(=O)NCCc3ccc(Cl)cc3)ccc21 |
| Molecular Formula | C26Cl1N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.124 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 7.001 |
| Activity (Ki) in nM | 3630.781 |
| Polar Surface Area (PSA) | 34.03 |
| 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 | 0.96641188 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.27 |
| Ilogp | 4.42 |
| Xlogp3 | 6.93 |
| Wlogp | 6.61 |
| Mlogp | 5.13 |
| Silicos-it log p | 6.65 |
| Consensus log p | 5.95 |
| Esol log s | -6.68 |
| Esol solubility (mg/ml) | 8.79E-05 |
| Esol solubility (mol/l) | 2.10E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.46 |
| Ali solubility (mg/ml) | 1.46E-05 |
| Ali solubility (mol/l) | 3.49E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.99 |
| Silicos-it solubility (mg/ml) | 4.31E-08 |
| Silicos-it solubility (mol/l) | 1.03E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.94 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.478 |
| Logd | 4.797 |
| Logp | 6.511 |
| F (20%) | 0.657 |
| F (30%) | 0.997 |
| Mdck | 7.85E-06 |
| Ppb | 0.9863 |
| Vdss | 2.444 |
| Fu | 0.0054 |
| Cyp1a2-inh | 0.77 |
| Cyp1a2-sub | 0.215 |
| Cyp2c19-inh | 0.936 |
| Cyp2c19-sub | 0.062 |
| Cl | 5.246 |
| T12 | 0.045 |
| H-ht | 0.534 |
| Dili | 0.668 |
| Roa | 0.32 |
| Fdamdd | 0.924 |
| Skinsen | 0.349 |
| Ec | 0.003 |
| Ei | 0.091 |
| Respiratory | 0.162 |
| Bcf | 2.789 |
| Igc50 | 5.34 |
| Lc50 | 6.099 |
| Lc50dm | 6.243 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.806 |
| Nr-aromatase | 0.81 |
| Nr-er | 0.612 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.024 |
| Sr-are | 0.804 |
| Sr-atad5 | 0.554 |
| Sr-hse | 0.123 |
| Sr-mmp | 0.84 |
| Sr-p53 | 0.843 |
| Vol | 443.656 |
| Dense | 0.943 |
| Flex | 22 |
| Nstereo | 0.409 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 3 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.321 |
| Fsp3 | 1.981 |
| Mce-18 | 0.269 |
| Natural product-likeness | 21 |
| Alarm nmr | -1.021 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |