| General Information | |
|---|---|
| ZINC ID | ZINC000073197046 |
| Molecular Weight (Da) | 490 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O |
| Molecular Formula | C31N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 158.481 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 36 |
| LogP | 7.536 |
| Activity (Ki) in nM | 2884.03 |
| Polar Surface Area (PSA) | 56.03 |
| 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 | 0.908 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.42 |
| Ilogp | 4.44 |
| Xlogp3 | 5.54 |
| Wlogp | 7.38 |
| Mlogp | 2.73 |
| Silicos-it log p | 5.79 |
| Consensus log p | 4.66 |
| Esol log s | -4.85 |
| Esol solubility (mg/ml) | 0.00598 |
| Esol solubility (mol/l) | 0.0000141 |
| Esol class | Moderately |
| Ali log s | -7.15 |
| Ali solubility (mg/ml) | 0.0000301 |
| Ali solubility (mol/l) | 0.00000007 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.12 |
| Silicos-it solubility (mg/ml) | 0.0000322 |
| Silicos-it solubility (mol/l) | 0.00000007 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.95 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 2 |
| 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 | -3.15 |
| Logd | 3.028 |
| Logp | 2.197 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 99.49% |
| Vdss | 1.682 |
| Fu | 2.05% |
| Cyp1a2-inh | 0.087 |
| Cyp1a2-sub | 0.966 |
| Cyp2c19-inh | 0.496 |
| Cyp2c19-sub | 0.875 |
| Cl | 3.558 |
| T12 | 0.893 |
| H-ht | 0.226 |
| Dili | 0.605 |
| Roa | 0.004 |
| Fdamdd | 0.2 |
| Skinsen | 0.929 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.938 |
| Bcf | 0.833 |
| Igc50 | 5.167 |
| Lc50 | 2.434 |
| Lc50dm | 4.607 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.024 |
| Nr-aromatase | 0.102 |
| Nr-er | 0.123 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.946 |
| Sr-are | 0.786 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.789 |
| Sr-mmp | 0.541 |
| Sr-p53 | 0.284 |
| Vol | 551.825 |
| Dense | 0.887 |
| Flex | 1 |
| 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 | 0.195 |
| Synth | 2.918 |
| Fsp3 | 0.419 |
| Mce-18 | 13 |
| Natural product-likeness | -0.339 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |