| General Information | |
|---|---|
| ZINC ID | ZINC000095594647 |
| Molecular Weight (Da) | 441 |
| SMILES | O=C(NCC1CCC1)c1nccnc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12 |
| Molecular Formula | C24N7O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.536 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 2.26 |
| Activity (Ki) in nM | 4.2658 |
| Polar Surface Area (PSA) | 114.69 |
| 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 | 0.885 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.25 |
| Ilogp | 2.97 |
| Xlogp3 | 3.01 |
| Wlogp | 2.86 |
| Mlogp | 1.72 |
| Silicos-it log p | 2.52 |
| Consensus log p | 2.62 |
| Esol log s | -4.35 |
| Esol solubility (mg/ml) | 0.0197 |
| Esol solubility (mol/l) | 0.0000446 |
| Esol class | Moderately |
| Ali log s | -5.08 |
| Ali solubility (mg/ml) | 0.00365 |
| Ali solubility (mol/l) | 0.00000826 |
| Ali class | Moderately |
| Silicos-it logsw | -7.58 |
| Silicos-it solubility (mg/ml) | 0.0000117 |
| Silicos-it solubility (mol/l) | 2.66E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.86 |
| 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 | 3.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.698 |
| Logd | 3.053 |
| Logp | 2.601 |
| F (20%) | 0.012 |
| F (30%) | 0.025 |
| Mdck | - |
| Ppb | 93.79% |
| Vdss | 1.242 |
| Fu | 3.07% |
| Cyp1a2-inh | 0.623 |
| Cyp1a2-sub | 0.116 |
| Cyp2c19-inh | 0.889 |
| Cyp2c19-sub | 0.065 |
| Cl | 4.279 |
| T12 | 0.125 |
| H-ht | 0.978 |
| Dili | 0.983 |
| Roa | 0.809 |
| Fdamdd | 0.925 |
| Skinsen | 0.139 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.931 |
| Bcf | 0.586 |
| Igc50 | 3.452 |
| Lc50 | 4.295 |
| Lc50dm | 5.026 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.744 |
| Nr-aromatase | 0.949 |
| Nr-er | 0.095 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.071 |
| Sr-are | 0.462 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.015 |
| Sr-mmp | 0.42 |
| Sr-p53 | 0.02 |
| Vol | 443.798 |
| Dense | 0.994 |
| Flex | 0.276 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.477 |
| Synth | 3.064 |
| Fsp3 | 0.25 |
| Mce-18 | 56.667 |
| Natural product-likeness | -1.421 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |