| General Information | |
|---|---|
| ZINC ID | ZINC000095595726 |
| Molecular Weight (Da) | 441 |
| SMILES | O=C(NCC1CCC1)c1ncccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12 |
| Molecular Formula | C25N6O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.38 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 2.869 |
| Activity (Ki) in nM | 64.565 |
| Polar Surface Area (PSA) | 101.8 |
| 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 | 0.941 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.24 |
| Ilogp | 2.76 |
| Xlogp3 | 3.75 |
| Wlogp | 3.47 |
| Mlogp | 2.3 |
| Silicos-it log p | 3.09 |
| Consensus log p | 3.07 |
| Esol log s | -4.81 |
| Esol solubility (mg/ml) | 0.00681 |
| Esol solubility (mol/l) | 0.0000155 |
| Esol class | Moderately |
| Ali log s | -5.58 |
| Ali solubility (mg/ml) | 0.00116 |
| Ali solubility (mol/l) | 0.00000263 |
| Ali class | Moderately |
| Silicos-it logsw | -7.95 |
| Silicos-it solubility (mg/ml) | 0.00000497 |
| Silicos-it solubility (mol/l) | 1.13E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.32 |
| 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 | 3 |
| Synthetic accessibility | 3.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.497 |
| Logd | 3.438 |
| Logp | 3.915 |
| F (20%) | 0.098 |
| F (30%) | 0.762 |
| Mdck | 1.42E-05 |
| Ppb | 0.9597 |
| Vdss | 1.693 |
| Fu | 0.015 |
| Cyp1a2-inh | 0.479 |
| Cyp1a2-sub | 0.08 |
| Cyp2c19-inh | 0.803 |
| Cyp2c19-sub | 0.097 |
| Cl | 3.193 |
| T12 | 0.065 |
| H-ht | 0.956 |
| Dili | 0.979 |
| Roa | 0.762 |
| Fdamdd | 0.578 |
| Skinsen | 0.159 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.766 |
| Bcf | 1.141 |
| Igc50 | 3.963 |
| Lc50 | 5.134 |
| Lc50dm | 4.769 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.811 |
| Nr-aromatase | 0.922 |
| Nr-er | 0.157 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.214 |
| Sr-are | 0.713 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.015 |
| Sr-mmp | 0.688 |
| Sr-p53 | 0.023 |
| Vol | 450.097 |
| Dense | 0.978 |
| Flex | 0.321 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.457 |
| Synth | 2.545 |
| Fsp3 | 0.24 |
| Mce-18 | 56.452 |
| Natural product-likeness | -1.415 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |