| General Information | |
|---|---|
| ZINC ID | ZINC000299855030 |
| Molecular Weight (Da) | 325 |
| SMILES | CCCCCn1nc2c3ccccc3n(CCCCC)cc-2c1=O |
| Molecular Formula | C20N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.949 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 24 |
| LogP | 5.293 |
| Activity (Ki) in nM | 4.266 |
| 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 | 0.90081834 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 13 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.15 |
| Xlogp3 | 5 |
| Wlogp | 4.73 |
| Mlogp | 3.97 |
| Silicos-it log p | 4.47 |
| Consensus log p | 4.46 |
| Esol log s | -4.88 |
| Esol solubility (mg/ml) | 4.28E-03 |
| Esol solubility (mol/l) | 1.32E-05 |
| Esol class | Moderately |
| Ali log s | -5.58 |
| Ali solubility (mg/ml) | 8.64E-04 |
| Ali solubility (mol/l) | 2.66E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.46 |
| Silicos-it solubility (mg/ml) | 1.13E-04 |
| Silicos-it solubility (mol/l) | 3.48E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.74 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.79 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.43 |
| Logd | 4.499 |
| Logp | 5.191 |
| F (20%) | 0.335 |
| F (30%) | 0.011 |
| Mdck | 1.59E-05 |
| Ppb | 0.9528 |
| Vdss | 2.064 |
| Fu | 0.023 |
| Cyp1a2-inh | 0.601 |
| Cyp1a2-sub | 0.671 |
| Cyp2c19-inh | 0.729 |
| Cyp2c19-sub | 0.19 |
| Cl | 8.787 |
| T12 | 0.025 |
| H-ht | 0.103 |
| Dili | 0.872 |
| Roa | 0.035 |
| Fdamdd | 0.051 |
| Skinsen | 0.287 |
| Ec | 0.004 |
| Ei | 0.255 |
| Respiratory | 0.73 |
| Bcf | 1.323 |
| Igc50 | 5.053 |
| Lc50 | 6.251 |
| Lc50dm | 5.384 |
| Nr-ar | 0.082 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.141 |
| Nr-aromatase | 0.907 |
| Nr-er | 0.302 |
| Nr-er-lbd | 0.092 |
| Nr-ppar-gamma | 0.028 |
| Sr-are | 0.741 |
| Sr-atad5 | 0.039 |
| Sr-hse | 0.472 |
| Sr-mmp | 0.391 |
| Sr-p53 | 0.669 |
| Vol | 354.769 |
| Dense | 0.917 |
| Flex | 16 |
| Nstereo | 0.5 |
| 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 | 0.564 |
| Fsp3 | 2.265 |
| Mce-18 | 0.5 |
| Natural product-likeness | 16 |
| Alarm nmr | -1.331 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |