| General Information | |
|---|---|
| ZINC ID | ZINC000040846212 |
| Molecular Weight (Da) | 446 |
| SMILES | CCOc1ccc(Cc2nc3cc(C(=O)N(C)C4CCCCC4)ccc3n2CC2CC2)cc1 |
| Molecular Formula | C28N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.7 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 33 |
| LogP | 5.891 |
| Activity (Ki) in nM | 4.169 |
| Polar Surface Area (PSA) | 47.36 |
| 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 | 0.87548387 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.54 |
| Xlogp3 | 5.68 |
| Wlogp | 5.78 |
| Mlogp | 4.24 |
| Silicos-it log p | 5.36 |
| Consensus log p | 5.12 |
| Esol log s | -5.92 |
| Esol solubility (mg/ml) | 5.31E-04 |
| Esol solubility (mol/l) | 1.19E-06 |
| Esol class | Moderately |
| Ali log s | -6.44 |
| Ali solubility (mg/ml) | 1.62E-04 |
| Ali solubility (mol/l) | 3.63E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.53 |
| Silicos-it solubility (mg/ml) | 1.31E-05 |
| Silicos-it solubility (mol/l) | 2.94E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.99 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.137 |
| Logd | 4.272 |
| Logp | 5.604 |
| F (20%) | 0.062 |
| F (30%) | 0.386 |
| Mdck | 1.59E-05 |
| Ppb | 0.9689 |
| Vdss | 1.033 |
| Fu | 0.0081 |
| Cyp1a2-inh | 0.118 |
| Cyp1a2-sub | 0.904 |
| Cyp2c19-inh | 0.838 |
| Cyp2c19-sub | 0.561 |
| Cl | 4.435 |
| T12 | 0.165 |
| H-ht | 0.935 |
| Dili | 0.784 |
| Roa | 0.921 |
| Fdamdd | 0.901 |
| Skinsen | 0.081 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.88 |
| Bcf | 2.906 |
| Igc50 | 5.149 |
| Lc50 | 6.039 |
| Lc50dm | 6.053 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.103 |
| Nr-aromatase | 0.777 |
| Nr-er | 0.442 |
| Nr-er-lbd | 0.139 |
| Nr-ppar-gamma | 0.028 |
| Sr-are | 0.764 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.186 |
| Sr-mmp | 0.798 |
| Sr-p53 | 0.783 |
| Vol | 479.541 |
| Dense | 0.929 |
| Flex | 26 |
| Nstereo | 0.346 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.438 |
| Fsp3 | 2.39 |
| Mce-18 | 0.5 |
| Natural product-likeness | 63.143 |
| Alarm nmr | -1.573 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |