| General Information | |
|---|---|
| ZINC ID | ZINC000084634267 |
| Molecular Weight (Da) | 473 |
| SMILES | CN(C)CCNC(=O)C(C)(C)NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2 |
| Molecular Formula | C27N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 136.501 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 34 |
| LogP | 4.694 |
| Activity (Ki) in nM | 81.283 |
| Polar Surface Area (PSA) | 83.44 |
| 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 | 0.58807647 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.74 |
| Ilogp | 4.46 |
| Xlogp3 | 4.61 |
| Wlogp | 3.27 |
| Mlogp | 2.67 |
| Silicos-it log p | 4.01 |
| Consensus log p | 3.8 |
| Esol log s | -5.15 |
| Esol solubility (mg/ml) | 0.00338 |
| Esol solubility (mol/l) | 0.00000715 |
| Esol class | Moderately |
| Ali log s | -6.09 |
| Ali solubility (mg/ml) | 0.000387 |
| Ali solubility (mol/l) | 0.00000081 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.21 |
| Silicos-it solubility (mg/ml) | 0.000291 |
| Silicos-it solubility (mol/l) | 0.00000061 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.91 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 4.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.819 |
| Logd | 3.676 |
| Logp | 4.094 |
| F (20%) | 0.938 |
| F (30%) | 0.959 |
| Mdck | 6.13E-06 |
| Ppb | 0.7707 |
| Vdss | 1.784 |
| Fu | 0.143 |
| Cyp1a2-inh | 0.092 |
| Cyp1a2-sub | 0.952 |
| Cyp2c19-inh | 0.576 |
| Cyp2c19-sub | 0.918 |
| Cl | 4.669 |
| T12 | 0.09 |
| H-ht | 0.761 |
| Dili | 0.364 |
| Roa | 0.377 |
| Fdamdd | 0.911 |
| Skinsen | 0.429 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.682 |
| Bcf | 0.865 |
| Igc50 | 4.43 |
| Lc50 | 5.186 |
| Lc50dm | 4.221 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.001 |
| Nr-ahr | 0.117 |
| Nr-aromatase | 0.012 |
| Nr-er | 0.223 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.401 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.038 |
| Sr-mmp | 0.163 |
| Sr-p53 | 0.011 |
| Vol | 507.054 |
| Dense | 0.932 |
| Flex | 0.455 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.608 |
| Synth | 2.788 |
| Fsp3 | 0.741 |
| Mce-18 | 52.723 |
| Natural product-likeness | -1.206 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |