| General Information | |
|---|---|
| ZINC ID | ZINC000040914073 |
| Molecular Weight (Da) | 420 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)Nc1ccc2[nH]ncc2c1 |
| Molecular Formula | C27N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 136.692 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 31 |
| LogP | 6.905 |
| Activity (Ki) in nM | 301.995 |
| Polar Surface Area (PSA) | 57.78 |
| 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 | 0.88148182 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.41 |
| Ilogp | 5.54 |
| Xlogp3 | 8.95 |
| Wlogp | 7.46 |
| Mlogp | 5.22 |
| Silicos-it log p | 8.53 |
| Consensus log p | 7.13 |
| Esol log s | -6.88 |
| Esol solubility (mg/ml) | 0.0000543 |
| Esol solubility (mol/l) | 0.00000013 |
| Esol class | Poorly sol |
| Ali log s | -9.64 |
| Ali solubility (mg/ml) | 9.44E-08 |
| Ali solubility (mol/l) | 2.27E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.39 |
| Silicos-it solubility (mg/ml) | 0.00000017 |
| Silicos-it solubility (mol/l) | 4.10E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.48 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.37 |
| Logd | 3.915 |
| Logp | 3.719 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 100.46% |
| Vdss | 3.996 |
| Fu | 1.23% |
| Cyp1a2-inh | 0.616 |
| Cyp1a2-sub | 0.922 |
| Cyp2c19-inh | 0.885 |
| Cyp2c19-sub | 0.08 |
| Cl | 3.368 |
| T12 | 0.913 |
| H-ht | 0.329 |
| Dili | 0.49 |
| Roa | 0.003 |
| Fdamdd | 0.788 |
| Skinsen | 0.953 |
| Ec | 0.003 |
| Ei | 0.048 |
| Respiratory | 0.96 |
| Bcf | 1.167 |
| Igc50 | 5.201 |
| Lc50 | 2.503 |
| Lc50dm | 4.507 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.828 |
| Nr-aromatase | 0.889 |
| Nr-er | 0.316 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.926 |
| Sr-are | 0.773 |
| Sr-atad5 | 0.177 |
| Sr-hse | 0.917 |
| Sr-mmp | 0.731 |
| Sr-p53 | 0.646 |
| Vol | 476.488 |
| Dense | 0.88 |
| Flex | 1.067 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.23 |
| Synth | 2.883 |
| Fsp3 | 0.407 |
| Mce-18 | 10 |
| Natural product-likeness | -0.395 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |