| General Information | |
|---|---|
| ZINC ID | ZINC000045256874 |
| Molecular Weight (Da) | 253 |
| SMILES | c1ccc(-c2ccc(N3CCCCCC3)nc2)nc1 |
| Molecular Formula | C16N3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 77.993 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 19 |
| LogP | 3.553 |
| Activity (Ki) in nM | 10000 |
| Polar Surface Area (PSA) | 29.02 |
| 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 | 0.91631692 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.38 |
| Ilogp | 2.75 |
| Xlogp3 | 3.1 |
| Wlogp | 3.14 |
| Mlogp | 2.32 |
| Silicos-it log p | 3.24 |
| Consensus log p | 2.91 |
| Esol log s | -3.7 |
| Esol solubility (mg/ml) | 5.07E-02 |
| Esol solubility (mol/l) | 2.00E-04 |
| Esol class | Soluble |
| Ali log s | -3.38 |
| Ali solubility (mg/ml) | 1.06E-01 |
| Ali solubility (mol/l) | 4.19E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.18 |
| Silicos-it solubility (mg/ml) | 1.69E-03 |
| Silicos-it solubility (mol/l) | 6.65E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.64 |
| 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 | 2.61 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.881 |
| Logd | 3.345 |
| Logp | 4.088 |
| F (20%) | 0.537 |
| F (30%) | 0.159 |
| Mdck | 1.46E-05 |
| Ppb | 0.9386 |
| Vdss | 2.241 |
| Fu | 0.0589 |
| Cyp1a2-inh | 0.972 |
| Cyp1a2-sub | 0.5 |
| Cyp2c19-inh | 0.763 |
| Cyp2c19-sub | 0.084 |
| Cl | 4.449 |
| T12 | 0.137 |
| H-ht | 0.592 |
| Dili | 0.823 |
| Roa | 0.765 |
| Fdamdd | 0.319 |
| Skinsen | 0.897 |
| Ec | 0.008 |
| Ei | 0.884 |
| Respiratory | 0.98 |
| Bcf | 1.98 |
| Igc50 | 4.462 |
| Lc50 | 4.673 |
| Lc50dm | 5.341 |
| Nr-ar | 0.265 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.319 |
| Nr-aromatase | 0.843 |
| Nr-er | 0.51 |
| Nr-er-lbd | 0.153 |
| Nr-ppar-gamma | 0.075 |
| Sr-are | 0.481 |
| Sr-atad5 | 0.887 |
| Sr-hse | 0.725 |
| Sr-mmp | 0.208 |
| Sr-p53 | 0.553 |
| Vol | 276.794 |
| Dense | 0.915 |
| Flex | 19 |
| Nstereo | 0.105 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.82 |
| Fsp3 | 1.871 |
| Mce-18 | 0.375 |
| Natural product-likeness | 33.091 |
| Alarm nmr | -1.89 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |