| General Information | |
|---|---|
| ZINC ID | ZINC000045285340 |
| Molecular Weight (Da) | 282 |
| SMILES | Cc1ccc(N)c(-c2ccc(N3CCCCCC3)nc2)n1 |
| Molecular Formula | C17N4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 87.593 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 21 |
| LogP | 3.089 |
| Activity (Ki) in nM | 125.893 |
| Polar Surface Area (PSA) | 55.04 |
| 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 | 0.74299669 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.41 |
| Ilogp | 2.64 |
| Xlogp3 | 2.82 |
| Wlogp | 3.04 |
| Mlogp | 1.98 |
| Silicos-it log p | 2.98 |
| Consensus log p | 2.69 |
| Esol log s | -3.66 |
| Esol solubility (mg/ml) | 6.20E-02 |
| Esol solubility (mol/l) | 2.20E-04 |
| Esol class | Soluble |
| Ali log s | -3.63 |
| Ali solubility (mg/ml) | 6.57E-02 |
| Ali solubility (mol/l) | 2.33E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.2 |
| Silicos-it solubility (mg/ml) | 1.79E-03 |
| Silicos-it solubility (mol/l) | 6.34E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.02 |
| 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 | 0 |
| Synthetic accessibility | 2.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.116 |
| Logd | 2.941 |
| Logp | 3.546 |
| F (20%) | 0.018 |
| F (30%) | 0.902 |
| Mdck | 1.83E-05 |
| Ppb | 0.8718 |
| Vdss | 1.541 |
| Fu | 0.1138 |
| Cyp1a2-inh | 0.932 |
| Cyp1a2-sub | 0.877 |
| Cyp2c19-inh | 0.788 |
| Cyp2c19-sub | 0.145 |
| Cl | 5.207 |
| T12 | 0.149 |
| H-ht | 0.638 |
| Dili | 0.786 |
| Roa | 0.746 |
| Fdamdd | 0.329 |
| Skinsen | 0.752 |
| Ec | 0.004 |
| Ei | 0.544 |
| Respiratory | 0.977 |
| Bcf | 1.598 |
| Igc50 | 4.302 |
| Lc50 | 4.329 |
| Lc50dm | 5.577 |
| Nr-ar | 0.349 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.888 |
| Nr-aromatase | 0.909 |
| Nr-er | 0.453 |
| Nr-er-lbd | 0.24 |
| Nr-ppar-gamma | 0.178 |
| Sr-are | 0.874 |
| Sr-atad5 | 0.962 |
| Sr-hse | 0.634 |
| Sr-mmp | 0.448 |
| Sr-p53 | 0.88 |
| Vol | 305.087 |
| Dense | 0.925 |
| Flex | 19 |
| Nstereo | 0.105 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 5 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.917 |
| Fsp3 | 2.227 |
| Mce-18 | 0.412 |
| Natural product-likeness | 37.5 |
| Alarm nmr | -1.515 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |