| General Information | |
|---|---|
| ZINC ID | ZINC000040974680 |
| Molecular Weight (Da) | 387 |
| SMILES | CC(C)(C)[C@H](NC(=O)n1c(=O)n(CCN2CCCC2)c2ccccc21)C(N)=O |
| Molecular Formula | C20N5O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.718 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 3.541 |
| Activity (Ki) in nM | 239.883 |
| Polar Surface Area (PSA) | 102.36 |
| 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 | 0.51011395 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.55 |
| Ilogp | 3.05 |
| Xlogp3 | 2.32 |
| Wlogp | 0.98 |
| Mlogp | 1.99 |
| Silicos-it log p | 0.82 |
| Consensus log p | 1.83 |
| Esol log s | -3.41 |
| Esol solubility (mg/ml) | 1.49E-01 |
| Esol solubility (mol/l) | 3.86E-04 |
| Esol class | Soluble |
| Ali log s | -4.11 |
| Ali solubility (mg/ml) | 3.02E-02 |
| Ali solubility (mol/l) | 7.79E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -3.2 |
| Silicos-it solubility (mg/ml) | 2.42E-01 |
| Silicos-it solubility (mol/l) | 6.25E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.02 |
| 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 | 3.85 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.906 |
| Logd | 2.331 |
| Logp | 2.546 |
| F (20%) | 0.019 |
| F (30%) | 0.024 |
| Mdck | 1.40E-05 |
| Ppb | 0.5964 |
| Vdss | 1.317 |
| Fu | 0.447 |
| Cyp1a2-inh | 0.014 |
| Cyp1a2-sub | 0.138 |
| Cyp2c19-inh | 0.054 |
| Cyp2c19-sub | 0.536 |
| Cl | 4.015 |
| T12 | 0.615 |
| H-ht | 0.093 |
| Dili | 0.076 |
| Roa | 0.037 |
| Fdamdd | 0.046 |
| Skinsen | 0.088 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.479 |
| Bcf | 0.667 |
| Igc50 | 2.381 |
| Lc50 | 3.716 |
| Lc50dm | 3.774 |
| Nr-ar | 0.163 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.129 |
| Nr-aromatase | 0.004 |
| Nr-er | 0.142 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.188 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.035 |
| Sr-mmp | 0.118 |
| Sr-p53 | 0.028 |
| Vol | 394.343 |
| Dense | 0.982 |
| Flex | 18 |
| Nstereo | 0.444 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.808 |
| Fsp3 | 2.985 |
| Mce-18 | 0.55 |
| Natural product-likeness | 68.419 |
| Alarm nmr | -0.76 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |