| General Information | |
|---|---|
| ZINC ID | ZINC000040846626 |
| Molecular Weight (Da) | 363 |
| SMILES | CCCCCCN1C(=O)/C(=NNC(=O)Cc2ccccc2)c2ccccc21 |
| Molecular Formula | C22N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.236 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 27 |
| LogP | 4.374 |
| Activity (Ki) in nM | 190.546 |
| Polar Surface Area (PSA) | 61.77 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.99177926 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.32 |
| Ilogp | 2.98 |
| Xlogp3 | 5.17 |
| Wlogp | 3.3 |
| Mlogp | 3.01 |
| Silicos-it log p | 4.61 |
| Consensus log p | 3.81 |
| Esol log s | -5.09 |
| Esol solubility (mg/ml) | 0.00299 |
| Esol solubility (mol/l) | 0.00000821 |
| Esol class | Moderately |
| Ali log s | -6.21 |
| Ali solubility (mg/ml) | 0.000222 |
| Ali solubility (mol/l) | 0.00000061 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.49 |
| Silicos-it solubility (mg/ml) | 0.0000117 |
| Silicos-it solubility (mol/l) | 3.23E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.85 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.492 |
| Logd | 4.338 |
| Logp | 5.123 |
| F (20%) | 0.447 |
| F (30%) | 0.638 |
| Mdck | 1.81E-05 |
| Ppb | 0.9971 |
| Vdss | 0.681 |
| Fu | 0.011 |
| Cyp1a2-inh | 0.693 |
| Cyp1a2-sub | 0.561 |
| Cyp2c19-inh | 0.935 |
| Cyp2c19-sub | 0.378 |
| Cl | 1.724 |
| T12 | 0.226 |
| H-ht | 0.187 |
| Dili | 0.671 |
| Roa | 0.143 |
| Fdamdd | 0.053 |
| Skinsen | 0.25 |
| Ec | 0.003 |
| Ei | 0.03 |
| Respiratory | 0.861 |
| Bcf | 1.456 |
| Igc50 | 4.627 |
| Lc50 | 5.626 |
| Lc50dm | 4.476 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.965 |
| Nr-aromatase | 0.01 |
| Nr-er | 0.663 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.509 |
| Sr-are | 0.659 |
| Sr-atad5 | 0.639 |
| Sr-hse | 0.027 |
| Sr-mmp | 0.581 |
| Sr-p53 | 0.013 |
| Vol | 390.241 |
| Dense | 0.931 |
| Flex | 0.5 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.407 |
| Synth | 2.528 |
| Fsp3 | 0.318 |
| Mce-18 | 16 |
| Natural product-likeness | -0.739 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |