| General Information | |
|---|---|
| ZINC ID | ZINC000013676085 |
| Molecular Weight (Da) | 455 |
| SMILES | O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1ccccc1-2 |
| Molecular Formula | C24Cl2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.992 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 31 |
| LogP | 6.588 |
| Activity (Ki) in nM | 18.197 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.05949151 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.33 |
| Xlogp3 | 6.33 |
| Wlogp | 5.08 |
| Mlogp | 5.02 |
| Silicos-it log p | 4.78 |
| Consensus log p | 5.11 |
| Esol log s | -6.79 |
| Esol solubility (mg/ml) | 0.0000733 |
| Esol solubility (mol/l) | 0.00000016 |
| Esol class | Poorly sol |
| Ali log s | -7.17 |
| Ali solubility (mg/ml) | 0.0000306 |
| Ali solubility (mol/l) | 6.71E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.1 |
| Silicos-it solubility (mg/ml) | 0.00000362 |
| Silicos-it solubility (mol/l) | 7.94E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.58 |
| 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 | 3.75 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.581 |
| Logd | 4.684 |
| Logp | 5.582 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | 8.95E-06 |
| Ppb | 0.9876 |
| Vdss | 1.674 |
| Fu | 0.0172 |
| Cyp1a2-inh | 0.206 |
| Cyp1a2-sub | 0.906 |
| Cyp2c19-inh | 0.915 |
| Cyp2c19-sub | 0.741 |
| Cl | 5.644 |
| T12 | 0.02 |
| H-ht | 0.886 |
| Dili | 0.943 |
| Roa | 0.842 |
| Fdamdd | 0.453 |
| Skinsen | 0.067 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.761 |
| Bcf | 2.09 |
| Igc50 | 4.995 |
| Lc50 | 6.242 |
| Lc50dm | 5.647 |
| Nr-ar | 0.025 |
| Nr-ar-lbd | 0.017 |
| Nr-ahr | 0.931 |
| Nr-aromatase | 0.935 |
| Nr-er | 0.749 |
| Nr-er-lbd | 0.039 |
| Nr-ppar-gamma | 0.937 |
| Sr-are | 0.927 |
| Sr-atad5 | 0.162 |
| Sr-hse | 0.703 |
| Sr-mmp | 0.949 |
| Sr-p53 | 0.948 |
| Vol | 440.349 |
| Dense | 1.031 |
| Flex | 0.138 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.57 |
| Synth | 2.532 |
| Fsp3 | 0.333 |
| Mce-18 | 65 |
| Natural product-likeness | -1.436 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |