| General Information | |
|---|---|
| ZINC ID | ZINC000299862286 |
| Molecular Weight (Da) | 339 |
| SMILES | CCCCCCn1nc2c3ccccc3n(CCCCC)cc-2c1=O |
| Molecular Formula | C21N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.55 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 25 |
| LogP | 5.749 |
| Activity (Ki) in nM | 7.762 |
| 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 | 0.93772667 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 13 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.45 |
| Xlogp3 | 5.54 |
| Wlogp | 5.12 |
| Mlogp | 4.19 |
| Silicos-it log p | 4.87 |
| Consensus log p | 4.83 |
| Esol log s | -5.23 |
| Esol solubility (mg/ml) | 2.02E-03 |
| Esol solubility (mol/l) | 5.95E-06 |
| Esol class | Moderately |
| Ali log s | -6.14 |
| Ali solubility (mg/ml) | 2.48E-04 |
| Ali solubility (mol/l) | 7.31E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.86 |
| Silicos-it solubility (mg/ml) | 4.74E-05 |
| Silicos-it solubility (mol/l) | 1.40E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.44 |
| 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 | 2.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.726 |
| Logd | 4.638 |
| Logp | 5.646 |
| F (20%) | 0.655 |
| F (30%) | 0.02 |
| Mdck | 1.47E-05 |
| Ppb | 0.9586 |
| Vdss | 2.092 |
| Fu | 0.0191 |
| Cyp1a2-inh | 0.462 |
| Cyp1a2-sub | 0.546 |
| Cyp2c19-inh | 0.682 |
| Cyp2c19-sub | 0.146 |
| Cl | 8.472 |
| T12 | 0.021 |
| H-ht | 0.094 |
| Dili | 0.884 |
| Roa | 0.033 |
| Fdamdd | 0.052 |
| Skinsen | 0.401 |
| Ec | 0.004 |
| Ei | 0.266 |
| Respiratory | 0.751 |
| Bcf | 1.312 |
| Igc50 | 5.165 |
| Lc50 | 6.346 |
| Lc50dm | 5.436 |
| Nr-ar | 0.081 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.129 |
| Nr-aromatase | 0.91 |
| Nr-er | 0.338 |
| Nr-er-lbd | 0.114 |
| Nr-ppar-gamma | 0.035 |
| Sr-are | 0.771 |
| Sr-atad5 | 0.026 |
| Sr-hse | 0.551 |
| Sr-mmp | 0.479 |
| Sr-p53 | 0.638 |
| Vol | 372.065 |
| Dense | 0.912 |
| Flex | 16 |
| Nstereo | 0.562 |
| 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 | 0.51 |
| Fsp3 | 2.278 |
| Mce-18 | 0.524 |
| Natural product-likeness | 16 |
| Alarm nmr | -1.235 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |