| General Information | |
|---|---|
| ZINC ID | ZINC000028568943 |
| Molecular Weight (Da) | 427 |
| SMILES | CCC(CC)n1cnc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c1=O |
| Molecular Formula | C22Cl2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.77 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 6.813 |
| Activity (Ki) in nM | 25.704 |
| 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 | 0.868 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.88 |
| Xlogp3 | 5.96 |
| Wlogp | 5.92 |
| Mlogp | 4.29 |
| Silicos-it log p | 5.11 |
| Consensus log p | 5.03 |
| Esol log s | -6.45 |
| Esol solubility (mg/ml) | 0.000152 |
| Esol solubility (mol/l) | 0.00000035 |
| Esol class | Poorly sol |
| Ali log s | -6.84 |
| Ali solubility (mg/ml) | 0.0000614 |
| Ali solubility (mol/l) | 0.00000014 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.22 |
| Silicos-it solubility (mg/ml) | 0.00000259 |
| Silicos-it solubility (mol/l) | 6.05E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.68 |
| 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 | 3.24 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.104 |
| Logd | 4.326 |
| Logp | 4.819 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.79% |
| Vdss | 1.197 |
| Fu | 2.36% |
| Cyp1a2-inh | 0.589 |
| Cyp1a2-sub | 0.704 |
| Cyp2c19-inh | 0.883 |
| Cyp2c19-sub | 0.579 |
| Cl | 6.615 |
| T12 | 0.1 |
| H-ht | 0.372 |
| Dili | 0.98 |
| Roa | 0.672 |
| Fdamdd | 0.107 |
| Skinsen | 0.134 |
| Ec | 0.003 |
| Ei | 0.05 |
| Respiratory | 0.574 |
| Bcf | 2.773 |
| Igc50 | 5.018 |
| Lc50 | 6.222 |
| Lc50dm | 5.716 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.552 |
| Nr-aromatase | 0.929 |
| Nr-er | 0.888 |
| Nr-er-lbd | 0.717 |
| Nr-ppar-gamma | 0.876 |
| Sr-are | 0.891 |
| Sr-atad5 | 0.122 |
| Sr-hse | 0.811 |
| Sr-mmp | 0.904 |
| Sr-p53 | 0.967 |
| Vol | 411.677 |
| Dense | 1.035 |
| Flex | 0.217 |
| 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 | 0.398 |
| Synth | 2.626 |
| Fsp3 | 0.227 |
| Mce-18 | 23 |
| Natural product-likeness | -1.173 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |