| General Information | |
|---|---|
| ZINC ID | ZINC000005304302 |
| Molecular Weight (Da) | 361 |
| SMILES | O=C(NC1CCCCC1)c1cc2cccnc2n(Cc2ccccc2)c1=O |
| Molecular Formula | C22N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.382 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 4.166 |
| Activity (Ki) in nM | 562.341 |
| Polar Surface Area (PSA) | 63.99 |
| 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 | 1.0839293 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.32 |
| Ilogp | 2.97 |
| Xlogp3 | 3.57 |
| Wlogp | 3.51 |
| Mlogp | 3.43 |
| Silicos-it log p | 3.67 |
| Consensus log p | 3.43 |
| Esol log s | -4.44 |
| Esol solubility (mg/ml) | 0.0132 |
| Esol solubility (mol/l) | 0.0000364 |
| Esol class | Moderately |
| Ali log s | -4.6 |
| Ali solubility (mg/ml) | 0.00909 |
| Ali solubility (mol/l) | 0.0000251 |
| Ali class | Moderately |
| Silicos-it logsw | -6.72 |
| Silicos-it solubility (mg/ml) | 0.0000687 |
| Silicos-it solubility (mol/l) | 0.00000019 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.97 |
| 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 | 2.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.335 |
| Logd | 3.415 |
| Logp | 3.467 |
| F (20%) | 0.967 |
| F (30%) | 0.994 |
| Mdck | - |
| Ppb | 93.40% |
| Vdss | 2.488 |
| Fu | 4.53% |
| Cyp1a2-inh | 0.643 |
| Cyp1a2-sub | 0.085 |
| Cyp2c19-inh | 0.862 |
| Cyp2c19-sub | 0.092 |
| Cl | 4.276 |
| T12 | 0.137 |
| H-ht | 0.801 |
| Dili | 0.669 |
| Roa | 0.17 |
| Fdamdd | 0.343 |
| Skinsen | 0.408 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.261 |
| Bcf | 0.892 |
| Igc50 | 4.198 |
| Lc50 | 4.861 |
| Lc50dm | 5.05 |
| Nr-ar | 0.067 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.612 |
| Nr-aromatase | 0.776 |
| Nr-er | 0.349 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.762 |
| Sr-are | 0.385 |
| Sr-atad5 | 0.078 |
| Sr-hse | 0.569 |
| Sr-mmp | 0.651 |
| Sr-p53 | 0.6 |
| Vol | 381.685 |
| Dense | 0.946 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.773 |
| Synth | 2.073 |
| Fsp3 | 0.318 |
| Mce-18 | 48.276 |
| Natural product-likeness | -1.306 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |