| General Information | |
|---|---|
| ZINC ID | ZINC000013676070 |
| Molecular Weight (Da) | 489 |
| SMILES | O=C(NC1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2 |
| Molecular Formula | C25Cl3N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.074 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 32 |
| LogP | 8.078 |
| Activity (Ki) in nM | 0.646 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 1.118 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.8 |
| Xlogp3 | 7.69 |
| Wlogp | 7.05 |
| Mlogp | 5.7 |
| Silicos-it log p | 6.54 |
| Consensus log p | 6.36 |
| Esol log s | -7.84 |
| Esol solubility (mg/ml) | 0.00000699 |
| Esol solubility (mol/l) | 1.43E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.52 |
| Ali solubility (mg/ml) | 0.00000149 |
| Ali solubility (mol/l) | 3.04E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.39 |
| Silicos-it solubility (mg/ml) | 0.00000019 |
| Silicos-it solubility (mol/l) | 4.05E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.82 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 3.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.795 |
| Logd | 5.062 |
| Logp | 7.275 |
| F (20%) | 0.001 |
| F (30%) | 0.076 |
| Mdck | 6.51E-06 |
| Ppb | 0.9808 |
| Vdss | 2.775 |
| Fu | 0.0126 |
| Cyp1a2-inh | 0.288 |
| Cyp1a2-sub | 0.424 |
| Cyp2c19-inh | 0.891 |
| Cyp2c19-sub | 0.117 |
| Cl | 3.442 |
| T12 | 0.01 |
| H-ht | 0.56 |
| Dili | 0.941 |
| Roa | 0.902 |
| Fdamdd | 0.768 |
| Skinsen | 0.127 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.215 |
| Bcf | 2.715 |
| Igc50 | 5.358 |
| Lc50 | 5.931 |
| Lc50dm | 5.983 |
| Nr-ar | 0.025 |
| Nr-ar-lbd | 0.102 |
| Nr-ahr | 0.904 |
| Nr-aromatase | 0.861 |
| Nr-er | 0.702 |
| Nr-er-lbd | 0.043 |
| Nr-ppar-gamma | 0.913 |
| Sr-are | 0.937 |
| Sr-atad5 | 0.228 |
| Sr-hse | 0.731 |
| Sr-mmp | 0.95 |
| Sr-p53 | 0.972 |
| Vol | 461.859 |
| Dense | 1.055 |
| Flex | 0.138 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.429 |
| Synth | 2.451 |
| Fsp3 | 0.36 |
| Mce-18 | 68.294 |
| Natural product-likeness | -1.264 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |