| General Information | |
|---|---|
| ZINC ID | ZINC000038239994 |
| Molecular Weight (Da) | 440 |
| SMILES | O=C(NCC1CCC1)c1ncccc1NC(=O)c1ccc(Cn2ccnc2)c2ccccc12 |
| Molecular Formula | C26N5O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.784 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 2.78 |
| Activity (Ki) in nM | 39.8107 |
| Polar Surface Area (PSA) | 88.91 |
| 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 | 0.95 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.23 |
| Ilogp | 2.78 |
| Xlogp3 | 4.07 |
| Wlogp | 4.07 |
| Mlogp | 2.08 |
| Silicos-it log p | 3.66 |
| Consensus log p | 3.33 |
| Esol log s | -5.01 |
| Esol solubility (mg/ml) | 0.00434 |
| Esol solubility (mol/l) | 0.00000986 |
| Esol class | Moderately |
| Ali log s | -5.64 |
| Ali solubility (mg/ml) | 0.001 |
| Ali solubility (mol/l) | 0.00000228 |
| Ali class | Moderately |
| Silicos-it logsw | -8.32 |
| Silicos-it solubility (mg/ml) | 0.0000021 |
| Silicos-it solubility (mol/l) | 4.78E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.09 |
| 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 | 3.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.361 |
| Logd | 3.487 |
| Logp | 4.088 |
| F (20%) | 0.975 |
| F (30%) | 0.782 |
| Mdck | - |
| Ppb | 92.43% |
| Vdss | 1.695 |
| Fu | 3.81% |
| Cyp1a2-inh | 0.846 |
| Cyp1a2-sub | 0.116 |
| Cyp2c19-inh | 0.954 |
| Cyp2c19-sub | 0.06 |
| Cl | 4.843 |
| T12 | 0.254 |
| H-ht | 0.888 |
| Dili | 0.973 |
| Roa | 0.536 |
| Fdamdd | 0.58 |
| Skinsen | 0.832 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.714 |
| Bcf | 0.808 |
| Igc50 | 3.62 |
| Lc50 | 4.313 |
| Lc50dm | 3.632 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.97 |
| Nr-aromatase | 0.96 |
| Nr-er | 0.072 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.218 |
| Sr-are | 0.849 |
| Sr-atad5 | 0.118 |
| Sr-hse | 0.94 |
| Sr-mmp | 0.64 |
| Sr-p53 | 0.673 |
| Vol | 456.397 |
| Dense | 0.962 |
| 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 | - |
| Toxicophores | 1 |
| Qed | 0.45 |
| Synth | 2.463 |
| Fsp3 | 0.231 |
| Mce-18 | 56.25 |
| Natural product-likeness | -1.311 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |