| General Information | |
|---|---|
| ZINC ID | ZINC000058592114 |
| Molecular Weight (Da) | 428 |
| SMILES | CC(C)(C)C(=O)Nc1ccc2ncn(Cc3cccc(-c4cccc5c4OCO5)n3)c2c1 |
| Molecular Formula | C25N4O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.08 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 4.536 |
| Activity (Ki) in nM | 20.893 |
| Polar Surface Area (PSA) | 78.27 |
| 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 | 0.978 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.67 |
| Xlogp3 | 4.05 |
| Wlogp | 4.67 |
| Mlogp | 2.48 |
| Silicos-it log p | 4.15 |
| Consensus log p | 3.8 |
| Esol log s | -5.14 |
| Esol solubility (mg/ml) | 0.00312 |
| Esol solubility (mol/l) | 0.00000728 |
| Esol class | Moderately |
| Ali log s | -5.4 |
| Ali solubility (mg/ml) | 0.00172 |
| Ali solubility (mol/l) | 0.000004 |
| Ali class | Moderately |
| Silicos-it logsw | -8.01 |
| Silicos-it solubility (mg/ml) | 0.00000417 |
| Silicos-it solubility (mol/l) | 9.73E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.04 |
| 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 | 3.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.208 |
| Logd | 3.839 |
| Logp | 4.295 |
| F (20%) | 0.007 |
| F (30%) | 0.159 |
| Mdck | - |
| Ppb | 97.79% |
| Vdss | 1.513 |
| Fu | 1.51% |
| Cyp1a2-inh | 0.902 |
| Cyp1a2-sub | 0.156 |
| Cyp2c19-inh | 0.952 |
| Cyp2c19-sub | 0.077 |
| Cl | 7.972 |
| T12 | 0.217 |
| H-ht | 0.539 |
| Dili | 0.936 |
| Roa | 0.048 |
| Fdamdd | 0.919 |
| Skinsen | 0.494 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.878 |
| Bcf | 1.61 |
| Igc50 | 4.118 |
| Lc50 | 5.74 |
| Lc50dm | 4.869 |
| Nr-ar | 0.16 |
| Nr-ar-lbd | 0.11 |
| Nr-ahr | 0.966 |
| Nr-aromatase | 0.813 |
| Nr-er | 0.66 |
| Nr-er-lbd | 0.068 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.878 |
| Sr-atad5 | 0.434 |
| Sr-hse | 0.687 |
| Sr-mmp | 0.838 |
| Sr-p53 | 0.842 |
| Vol | 439.53 |
| Dense | 0.974 |
| Flex | 0.222 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.502 |
| Synth | 2.642 |
| Fsp3 | 0.24 |
| Mce-18 | 57.806 |
| Natural product-likeness | -1.308 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |