| General Information | |
|---|---|
| ZINC ID | ZINC000049761837 |
| Molecular Weight (Da) | 586 |
| SMILES | Cc1cc(Cl)cc(Cl)c1CNC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1 |
| Molecular Formula | C27Cl4N6O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 155.729 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 38 |
| LogP | 6.762 |
| Activity (Ki) in nM | 3311.311 |
| Polar Surface Area (PSA) | 77.63 |
| 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 | 1.152 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 28 |
| Fraction csp3 | 0.11 |
| Ilogp | 4.49 |
| Xlogp3 | 7.21 |
| Wlogp | 6.88 |
| Mlogp | 5.34 |
| Silicos-it log p | 6.4 |
| Consensus log p | 6.06 |
| Esol log s | -8.03 |
| Esol solubility (mg/ml) | 0.00000541 |
| Esol solubility (mol/l) | 9.23E-09 |
| Esol class | Poorly sol |
| Ali log s | -8.66 |
| Ali solubility (mg/ml) | 0.00000127 |
| Ali solubility (mol/l) | 2.17E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.49 |
| Silicos-it solubility (mg/ml) | 1.88E-09 |
| Silicos-it solubility (mol/l) | 3.20E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.76 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.082 |
| Logd | 4.882 |
| Logp | 6.104 |
| F (20%) | 0.001 |
| F (30%) | 0.009 |
| Mdck | 1.57E-05 |
| Ppb | 0.989 |
| Vdss | 2.544 |
| Fu | 0.0187 |
| Cyp1a2-inh | 0.348 |
| Cyp1a2-sub | 0.168 |
| Cyp2c19-inh | 0.936 |
| Cyp2c19-sub | 0.071 |
| Cl | 7.266 |
| T12 | 0.059 |
| H-ht | 0.203 |
| Dili | 0.99 |
| Roa | 0.315 |
| Fdamdd | 0.693 |
| Skinsen | 0.228 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.081 |
| Bcf | 2.144 |
| Igc50 | 4.971 |
| Lc50 | 6.702 |
| Lc50dm | 4.351 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.947 |
| Nr-aromatase | 0.991 |
| Nr-er | 0.5 |
| Nr-er-lbd | 0.103 |
| Nr-ppar-gamma | 0.521 |
| Sr-are | 0.918 |
| Sr-atad5 | 0.112 |
| Sr-hse | 0.376 |
| Sr-mmp | 0.898 |
| Sr-p53 | 0.852 |
| Vol | 531.47 |
| Dense | 1.099 |
| Flex | 0.276 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.222 |
| Synth | 2.751 |
| Fsp3 | 0.111 |
| Mce-18 | 29 |
| Natural product-likeness | -1.64 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |