| General Information | |
|---|---|
| ZINC ID | ZINC000043060795 |
| Molecular Weight (Da) | 455 |
| SMILES | O=C(NN1CCCCC1)c1cc(-c2ccc(C3CC3)cc2)n(-c2ccc(Cl)cc2Cl)n1 |
| Molecular Formula | C24Cl2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.499 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 6.353 |
| Activity (Ki) in nM | 15.8489 |
| 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 | 0.988 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.53 |
| Xlogp3 | 6.41 |
| Wlogp | 5.41 |
| Mlogp | 5.02 |
| Silicos-it log p | 4.86 |
| Consensus log p | 5.24 |
| Esol log s | -6.71 |
| Esol solubility (mg/ml) | 0.0000885 |
| Esol solubility (mol/l) | 0.00000019 |
| Esol class | Poorly sol |
| Ali log s | -7.26 |
| Ali solubility (mg/ml) | 0.0000252 |
| Ali solubility (mol/l) | 5.54E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.87 |
| Silicos-it solubility (mg/ml) | 0.00000614 |
| Silicos-it solubility (mol/l) | 1.35E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.53 |
| 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 | 3.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.026 |
| Logd | 5.002 |
| Logp | 6.302 |
| F (20%) | 0.002 |
| F (30%) | 0.018 |
| Mdck | - |
| Ppb | 98.67% |
| Vdss | 0.763 |
| Fu | 1.79% |
| Cyp1a2-inh | 0.095 |
| Cyp1a2-sub | 0.874 |
| Cyp2c19-inh | 0.856 |
| Cyp2c19-sub | 0.788 |
| Cl | 6.084 |
| T12 | 0.014 |
| H-ht | 0.687 |
| Dili | 0.942 |
| Roa | 0.974 |
| Fdamdd | 0.587 |
| Skinsen | 0.217 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.84 |
| Bcf | 2.935 |
| Igc50 | 5.126 |
| Lc50 | 6.128 |
| Lc50dm | 5.924 |
| Nr-ar | 0.023 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.806 |
| Nr-aromatase | 0.913 |
| Nr-er | 0.789 |
| Nr-er-lbd | 0.149 |
| Nr-ppar-gamma | 0.162 |
| Sr-are | 0.919 |
| Sr-atad5 | 0.432 |
| Sr-hse | 0.588 |
| Sr-mmp | 0.927 |
| Sr-p53 | 0.887 |
| Vol | 440.349 |
| Dense | 1.031 |
| Flex | 0.222 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.525 |
| Synth | 2.48 |
| Fsp3 | 0.333 |
| Mce-18 | 65 |
| Natural product-likeness | -1.382 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |