| General Information | |
|---|---|
| ZINC ID | ZINC000084633747 |
| Molecular Weight (Da) | 487 |
| SMILES | CC(=O)NCCNC(=O)C(C)(C)NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2 |
| Molecular Formula | C27N4O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 135.875 |
| HBA | 4 |
| HBD | 3 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 35 |
| LogP | 3.748 |
| Activity (Ki) in nM | 4.6774 |
| Polar Surface Area (PSA) | 109.3 |
| 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 | 0.567 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.7 |
| Ilogp | 3.18 |
| Xlogp3 | 3.88 |
| Wlogp | 2.85 |
| Mlogp | 2.21 |
| Silicos-it log p | 4.01 |
| Consensus log p | 3.22 |
| Esol log s | -4.7 |
| Esol solubility (mg/ml) | 0.00965 |
| Esol solubility (mol/l) | 0.0000198 |
| Esol class | Moderately |
| Ali log s | -5.87 |
| Ali solubility (mg/ml) | 0.000652 |
| Ali solubility (mol/l) | 0.00000134 |
| Ali class | Moderately |
| Silicos-it logsw | -6.47 |
| Silicos-it solubility (mg/ml) | 0.000164 |
| Silicos-it solubility (mol/l) | 0.00000033 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.51 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| 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 | 4.1 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.217 |
| Logd | 3.374 |
| Logp | 3.42 |
| F (20%) | 0.997 |
| F (30%) | 0.998 |
| Mdck | - |
| Ppb | 78.36% |
| Vdss | 0.967 |
| Fu | 7.38% |
| Cyp1a2-inh | 0.088 |
| Cyp1a2-sub | 0.627 |
| Cyp2c19-inh | 0.731 |
| Cyp2c19-sub | 0.493 |
| Cl | 2.653 |
| T12 | 0.304 |
| H-ht | 0.792 |
| Dili | 0.26 |
| Roa | 0.692 |
| Fdamdd | 0.859 |
| Skinsen | 0.103 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.054 |
| Bcf | 0.395 |
| Igc50 | 3.944 |
| Lc50 | 3.97 |
| Lc50dm | 3.801 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.001 |
| Nr-ahr | 0.1 |
| Nr-aromatase | 0.009 |
| Nr-er | 0.238 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.037 |
| Sr-are | 0.394 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.037 |
| Sr-mmp | 0.203 |
| Sr-p53 | 0.085 |
| Vol | 513.208 |
| Dense | 0.948 |
| Flex | 0.478 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.491 |
| Synth | 2.801 |
| Fsp3 | 0.704 |
| Mce-18 | 52.957 |
| Natural product-likeness | -0.999 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |