| General Information | |
|---|---|
| ZINC ID | ZINC000013472848 |
| Molecular Weight (Da) | 429 |
| SMILES | Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C22Cl2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.152 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 6.017 |
| Activity (Ki) in nM | 54.9541 |
| Polar Surface Area (PSA) | 50.16 |
| 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 | 0.967 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.64 |
| Xlogp3 | 5.86 |
| Wlogp | 4.9 |
| Mlogp | 4.61 |
| Silicos-it log p | 4.43 |
| Consensus log p | 4.69 |
| Esol log s | -6.3 |
| Esol solubility (mg/ml) | 0.000216 |
| Esol solubility (mol/l) | 0.0000005 |
| Esol class | Poorly sol |
| Ali log s | -6.69 |
| Ali solubility (mg/ml) | 0.0000886 |
| Ali solubility (mol/l) | 0.0000002 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.68 |
| Silicos-it solubility (mg/ml) | 0.00000891 |
| Silicos-it solubility (mol/l) | 2.07E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.76 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| 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 | 3.32 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.781 |
| Logd | 4.628 |
| Logp | 5.07 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 98.92% |
| Vdss | 1.178 |
| Fu | 1.72% |
| Cyp1a2-inh | 0.183 |
| Cyp1a2-sub | 0.84 |
| Cyp2c19-inh | 0.883 |
| Cyp2c19-sub | 0.682 |
| Cl | 5.333 |
| T12 | 0.032 |
| H-ht | 0.617 |
| Dili | 0.951 |
| Roa | 0.679 |
| Fdamdd | 0.272 |
| Skinsen | 0.051 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.774 |
| Bcf | 2.279 |
| Igc50 | 4.77 |
| Lc50 | 5.902 |
| Lc50dm | 5.866 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.924 |
| Nr-aromatase | 0.932 |
| Nr-er | 0.813 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.558 |
| Sr-are | 0.911 |
| Sr-atad5 | 0.25 |
| Sr-hse | 0.573 |
| Sr-mmp | 0.943 |
| Sr-p53 | 0.943 |
| Vol | 414.314 |
| Dense | 1.033 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.614 |
| Synth | 2.335 |
| Fsp3 | 0.273 |
| Mce-18 | 51.857 |
| Natural product-likeness | -1.278 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |