| General Information | |
|---|---|
| ZINC ID | ZINC000029043155 |
| Molecular Weight (Da) | 308 |
| SMILES | COC(=O)Cn1nnc(Cc2ccc(-c3ccccc3)cc2)n1 |
| Molecular Formula | C17N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 88.78 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 23 |
| LogP | 2.963 |
| Activity (Ki) in nM | 8128.305 |
| Polar Surface Area (PSA) | 69.9 |
| 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 | 0.89289379 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.18 |
| Ilogp | 2.86 |
| Xlogp3 | 3.73 |
| Wlogp | 2.1 |
| Mlogp | 1.97 |
| Silicos-it log p | 2.57 |
| Consensus log p | 2.65 |
| Esol log s | -4.25 |
| Esol solubility (mg/ml) | 1.72E-02 |
| Esol solubility (mol/l) | 5.59E-05 |
| Esol class | Moderately |
| Ali log s | -4.89 |
| Ali solubility (mg/ml) | 3.97E-03 |
| Ali solubility (mol/l) | 1.29E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.57 |
| Silicos-it solubility (mg/ml) | 8.30E-04 |
| Silicos-it solubility (mol/l) | 2.69E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.53 |
| 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 | 1 |
| Synthetic accessibility | 3.03 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.952 |
| Logd | 2.942 |
| Logp | 3.009 |
| F (20%) | 0.952 |
| F (30%) | 0.99 |
| Mdck | 3.90E-05 |
| Ppb | 0.9095 |
| Vdss | 0.816 |
| Fu | 0.078 |
| Cyp1a2-inh | 0.947 |
| Cyp1a2-sub | 0.113 |
| Cyp2c19-inh | 0.942 |
| Cyp2c19-sub | 0.267 |
| Cl | 11.033 |
| T12 | 0.491 |
| H-ht | 0.267 |
| Dili | 0.984 |
| Roa | 0.14 |
| Fdamdd | 0.026 |
| Skinsen | 0.149 |
| Ec | 0.003 |
| Ei | 0.027 |
| Respiratory | 0.107 |
| Bcf | 0.606 |
| Igc50 | 3.164 |
| Lc50 | 3.774 |
| Lc50dm | 4.221 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.024 |
| Nr-ahr | 0.052 |
| Nr-aromatase | 0.007 |
| Nr-er | 0.313 |
| Nr-er-lbd | 0.018 |
| Nr-ppar-gamma | 0.716 |
| Sr-are | 0.199 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.026 |
| Sr-p53 | 0.002 |
| Vol | 314.758 |
| Dense | 0.979 |
| Flex | 18 |
| Nstereo | 0.333 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.675 |
| Fsp3 | 2.07 |
| Mce-18 | 0.176 |
| Natural product-likeness | 15 |
| Alarm nmr | -1.327 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |