| General Information | |
|---|---|
| ZINC ID | ZINC000084596624 |
| Molecular Weight (Da) | 417 |
| SMILES | CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)NN |
| Molecular Formula | C23N4O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.007 |
| HBA | 3 |
| HBD | 3 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 3.703 |
| Activity (Ki) in nM | 30.1995 |
| Polar Surface Area (PSA) | 106.22 |
| 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 | 0.616 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.7 |
| Ilogp | 2.79 |
| Xlogp3 | 3.82 |
| Wlogp | 2.59 |
| Mlogp | 2.65 |
| Silicos-it log p | 2.76 |
| Consensus log p | 2.92 |
| Esol log s | -4.52 |
| Esol solubility (mg/ml) | 0.0127 |
| Esol solubility (mol/l) | 0.0000305 |
| Esol class | Moderately |
| Ali log s | -5.75 |
| Ali solubility (mg/ml) | 0.000748 |
| Ali solubility (mol/l) | 0.0000018 |
| Ali class | Moderately |
| Silicos-it logsw | -4.99 |
| Silicos-it solubility (mg/ml) | 0.00429 |
| Silicos-it solubility (mol/l) | 0.0000103 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.13 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.87 |
| Logd | 3.599 |
| Logp | 3.401 |
| F (20%) | 0.969 |
| F (30%) | 0.876 |
| Mdck | - |
| Ppb | 95.83% |
| Vdss | 0.771 |
| Fu | 1.35% |
| Cyp1a2-inh | 0.243 |
| Cyp1a2-sub | 0.294 |
| Cyp2c19-inh | 0.865 |
| Cyp2c19-sub | 0.39 |
| Cl | 2.685 |
| T12 | 0.189 |
| H-ht | 0.903 |
| Dili | 0.682 |
| Roa | 0.499 |
| Fdamdd | 0.866 |
| Skinsen | 0.196 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.623 |
| Bcf | 0.973 |
| Igc50 | 4.581 |
| Lc50 | 5.125 |
| Lc50dm | 4.279 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.893 |
| Nr-aromatase | 0.01 |
| Nr-er | 0.495 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.068 |
| Sr-are | 0.422 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.613 |
| Sr-mmp | 0.541 |
| Sr-p53 | 0.081 |
| Vol | 437.87 |
| Dense | 0.951 |
| Flex | 0.318 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.39 |
| Synth | 2.79 |
| Fsp3 | 0.696 |
| Mce-18 | 52.308 |
| Natural product-likeness | -1.023 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |