| General Information | |
|---|---|
| ZINC ID | ZINC000071296356 |
| Molecular Weight (Da) | 463 |
| SMILES | Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2-c2ccccc2)c1-c1ccccc1 |
| Molecular Formula | C29N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 138.501 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 35 |
| LogP | 4.815 |
| Activity (Ki) in nM | 501.187 |
| Polar Surface Area (PSA) | 79.94 |
| 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 | 1.15879035 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.12 |
| Xlogp3 | 5.14 |
| Wlogp | 5.32 |
| Mlogp | 3.17 |
| Silicos-it log p | 5.2 |
| Consensus log p | 4.39 |
| Esol log s | -6.04 |
| Esol solubility (mg/ml) | 0.000426 |
| Esol solubility (mol/l) | 0.00000092 |
| Esol class | Poorly sol |
| Ali log s | -6.56 |
| Ali solubility (mg/ml) | 0.000126 |
| Ali solubility (mol/l) | 0.00000027 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.41 |
| Silicos-it solubility (mg/ml) | 0.00000017 |
| Silicos-it solubility (mol/l) | 3.85E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.47 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.71 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.852 |
| Logd | 3.985 |
| Logp | 4.494 |
| F (20%) | 0.114 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.35% |
| Vdss | 0.737 |
| Fu | 1.17% |
| Cyp1a2-inh | 0.367 |
| Cyp1a2-sub | 0.07 |
| Cyp2c19-inh | 0.876 |
| Cyp2c19-sub | 0.067 |
| Cl | 3.165 |
| T12 | 0.077 |
| H-ht | 0.815 |
| Dili | 0.983 |
| Roa | 0.681 |
| Fdamdd | 0.513 |
| Skinsen | 0.064 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.882 |
| Bcf | 1.266 |
| Igc50 | 4.328 |
| Lc50 | 5.83 |
| Lc50dm | 5.319 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.113 |
| Nr-ahr | 0.917 |
| Nr-aromatase | 0.91 |
| Nr-er | 0.867 |
| Nr-er-lbd | 0.034 |
| Nr-ppar-gamma | 0.89 |
| Sr-are | 0.893 |
| Sr-atad5 | 0.619 |
| Sr-hse | 0.392 |
| Sr-mmp | 0.85 |
| Sr-p53 | 0.966 |
| Vol | 492.015 |
| Dense | 0.939 |
| Flex | 0.194 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.435 |
| Synth | 2.614 |
| Fsp3 | 0.207 |
| Mce-18 | 61.714 |
| Natural product-likeness | -0.934 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |