| General Information | |
|---|---|
| ZINC ID | ZINC000028568716 |
| Molecular Weight (Da) | 439 |
| SMILES | O=c1c2nn(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)c2ncn1C1CCCCC1 |
| Molecular Formula | C23Cl2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.568 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 6.898 |
| Activity (Ki) in nM | 38.0189 |
| Polar Surface Area (PSA) | 52.71 |
| 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 | 1.224 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.97 |
| Xlogp3 | 5.92 |
| Wlogp | 6.06 |
| Mlogp | 4.9 |
| Silicos-it log p | 4.85 |
| Consensus log p | 5.14 |
| Esol log s | -6.61 |
| Esol solubility (mg/ml) | 0.000107 |
| Esol solubility (mol/l) | 0.00000024 |
| Esol class | Poorly sol |
| Ali log s | -6.8 |
| Ali solubility (mg/ml) | 0.0000694 |
| Ali solubility (mol/l) | 0.00000015 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.01 |
| Silicos-it solubility (mg/ml) | 0.00000428 |
| Silicos-it solubility (mol/l) | 9.75E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.78 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.32 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.503 |
| Logd | 4.208 |
| Logp | 4.989 |
| F (20%) | 0.004 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 98.21% |
| Vdss | 1.707 |
| Fu | 2.51% |
| Cyp1a2-inh | 0.665 |
| Cyp1a2-sub | 0.264 |
| Cyp2c19-inh | 0.794 |
| Cyp2c19-sub | 0.209 |
| Cl | 4.824 |
| T12 | 0.042 |
| H-ht | 0.477 |
| Dili | 0.977 |
| Roa | 0.649 |
| Fdamdd | 0.118 |
| Skinsen | 0.542 |
| Ec | 0.003 |
| Ei | 0.056 |
| Respiratory | 0.718 |
| Bcf | 2.713 |
| Igc50 | 5.224 |
| Lc50 | 6.605 |
| Lc50dm | 5.619 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.787 |
| Nr-aromatase | 0.927 |
| Nr-er | 0.838 |
| Nr-er-lbd | 0.465 |
| Nr-ppar-gamma | 0.913 |
| Sr-are | 0.917 |
| Sr-atad5 | 0.417 |
| Sr-hse | 0.882 |
| Sr-mmp | 0.915 |
| Sr-p53 | 0.977 |
| Vol | 420.417 |
| Dense | 1.042 |
| Flex | 0.103 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.39 |
| Synth | 2.51 |
| Fsp3 | 0.261 |
| Mce-18 | 62.759 |
| Natural product-likeness | -1.097 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |