| General Information | |
|---|---|
| ZINC ID | ZINC000049867432 |
| Molecular Weight (Da) | 536 |
| SMILES | COc1ccc(CNC(=O)Cn2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3Cl)n2)cc1 |
| Molecular Formula | C24Cl4N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 136.198 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 34 |
| LogP | 7.009 |
| Activity (Ki) in nM | 56.2341 |
| Polar Surface Area (PSA) | 69.04 |
| 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 | 23 |
| Fraction csp3 | 0.12 |
| Ilogp | 4.08 |
| Xlogp3 | 6.99 |
| Wlogp | 6.4 |
| Mlogp | 3.85 |
| Silicos-it log p | 6.49 |
| Consensus log p | 5.56 |
| Esol log s | -7.54 |
| Esol solubility (mg/ml) | 0.0000154 |
| Esol solubility (mol/l) | 2.88E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.25 |
| Ali solubility (mg/ml) | 0.00000298 |
| Ali solubility (mol/l) | 5.56E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.77 |
| Silicos-it solubility (mg/ml) | 9.13E-09 |
| Silicos-it solubility (mol/l) | 1.70E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.61 |
| 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 | 3 |
| Synthetic accessibility | 3.41 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.128 |
| Logd | 4.103 |
| Logp | 6.162 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 101.16% |
| Vdss | 0.995 |
| Fu | 1.29% |
| Cyp1a2-inh | 0.623 |
| Cyp1a2-sub | 0.576 |
| Cyp2c19-inh | 0.934 |
| Cyp2c19-sub | 0.102 |
| Cl | 10.305 |
| T12 | 0.009 |
| H-ht | 0.239 |
| Dili | 0.981 |
| Roa | 0.08 |
| Fdamdd | 0.502 |
| Skinsen | 0.041 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.005 |
| Bcf | 3.834 |
| Igc50 | 5.124 |
| Lc50 | 7.157 |
| Lc50dm | 5.81 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.028 |
| Nr-ahr | 0.659 |
| Nr-aromatase | 0.587 |
| Nr-er | 0.554 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.123 |
| Sr-are | 0.887 |
| Sr-atad5 | 0.319 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.765 |
| Sr-p53 | 0.719 |
| Vol | 480.209 |
| Dense | 1.112 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.291 |
| Synth | 2.426 |
| Fsp3 | 0.125 |
| Mce-18 | 24 |
| Natural product-likeness | -1.141 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |