| General Information | |
|---|---|
| ZINC ID | ZINC000299862187 |
| Molecular Weight (Da) | 366 |
| SMILES | CCCCCn1cc2c(=O)n(CCC3CCCCC3)nc-2c2ccccc21 |
| Molecular Formula | C23N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.897 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 27 |
| LogP | 6.086 |
| Activity (Ki) in nM | 5.37 |
| Polar Surface Area (PSA) | 39.82 |
| 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 | 0.99620664 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 13 |
| Fraction csp3 | 0.57 |
| Ilogp | 4.5 |
| Xlogp3 | 6.3 |
| Wlogp | 5.51 |
| Mlogp | 4.63 |
| Silicos-it log p | 4.9 |
| Consensus log p | 5.17 |
| Esol log s | -5.97 |
| Esol solubility (mg/ml) | 3.92E-04 |
| Esol solubility (mol/l) | 1.07E-06 |
| Esol class | Moderately |
| Ali log s | -6.92 |
| Ali solubility (mg/ml) | 4.34E-05 |
| Ali solubility (mol/l) | 1.19E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.67 |
| Silicos-it solubility (mg/ml) | 7.78E-05 |
| Silicos-it solubility (mol/l) | 2.13E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.06 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| 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 | 2 |
| Synthetic accessibility | 3.1 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.017 |
| Logd | 4.729 |
| Logp | 6.197 |
| F (20%) | 0.331 |
| F (30%) | 0.009 |
| Mdck | 1.55E-05 |
| Ppb | 0.9661 |
| Vdss | 1.939 |
| Fu | 0.0124 |
| Cyp1a2-inh | 0.238 |
| Cyp1a2-sub | 0.362 |
| Cyp2c19-inh | 0.599 |
| Cyp2c19-sub | 0.078 |
| Cl | 7.801 |
| T12 | 0.011 |
| H-ht | 0.276 |
| Dili | 0.863 |
| Roa | 0.073 |
| Fdamdd | 0.295 |
| Skinsen | 0.585 |
| Ec | 0.003 |
| Ei | 0.128 |
| Respiratory | 0.858 |
| Bcf | 1.458 |
| Igc50 | 5.271 |
| Lc50 | 6.073 |
| Lc50dm | 5.674 |
| Nr-ar | 0.043 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.103 |
| Nr-aromatase | 0.913 |
| Nr-er | 0.337 |
| Nr-er-lbd | 0.063 |
| Nr-ppar-gamma | 0.04 |
| Sr-are | 0.818 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.632 |
| Sr-mmp | 0.616 |
| Sr-p53 | 0.671 |
| Vol | 398.1 |
| Dense | 0.917 |
| Flex | 22 |
| Nstereo | 0.318 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 3 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.521 |
| Fsp3 | 2.405 |
| Mce-18 | 0.565 |
| Natural product-likeness | 46.667 |
| Alarm nmr | -1.09 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |