| General Information | |
|---|---|
| ZINC ID | ZINC000035075485 |
| Molecular Weight (Da) | 464 |
| SMILES | COc1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c3c2Cc2cc(C)ccc2-3)cc1 |
| Molecular Formula | C25Cl2N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.336 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 32 |
| LogP | 6.689 |
| Activity (Ki) in nM | 114.815 |
| Polar Surface Area (PSA) | 56.15 |
| 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 | 1.21962308 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.12 |
| Ilogp | 3.91 |
| Xlogp3 | 6.31 |
| Wlogp | 6.13 |
| Mlogp | 4.73 |
| Silicos-it log p | 5.92 |
| Consensus log p | 5.4 |
| Esol log s | -6.9 |
| Esol solubility (mg/ml) | 5.90E-05 |
| Esol solubility (mol/l) | 1.27E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.28 |
| Ali solubility (mg/ml) | 2.45E-05 |
| Ali solubility (mol/l) | 5.27E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.84 |
| Silicos-it solubility (mg/ml) | 6.70E-08 |
| Silicos-it solubility (mol/l) | 1.44E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.65 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.753 |
| Logd | 4.546 |
| Logp | 6.281 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 9.83E-06 |
| Ppb | 0.9929 |
| Vdss | 0.869 |
| Fu | 0.0132 |
| Cyp1a2-inh | 0.139 |
| Cyp1a2-sub | 0.935 |
| Cyp2c19-inh | 0.868 |
| Cyp2c19-sub | 0.371 |
| Cl | 5.977 |
| T12 | 0.057 |
| H-ht | 0.66 |
| Dili | 0.969 |
| Roa | 0.313 |
| Fdamdd | 0.913 |
| Skinsen | 0.049 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.503 |
| Bcf | 2.977 |
| Igc50 | 5.231 |
| Lc50 | 6.978 |
| Lc50dm | 6.24 |
| Nr-ar | 0.034 |
| Nr-ar-lbd | 0.068 |
| Nr-ahr | 0.935 |
| Nr-aromatase | 0.923 |
| Nr-er | 0.876 |
| Nr-er-lbd | 0.59 |
| Nr-ppar-gamma | 0.924 |
| Sr-are | 0.958 |
| Sr-atad5 | 0.788 |
| Sr-hse | 0.36 |
| Sr-mmp | 0.972 |
| Sr-p53 | 0.966 |
| Vol | 447.529 |
| Dense | 1.035 |
| Flex | 27 |
| Nstereo | 0.185 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.339 |
| Fsp3 | 2.319 |
| Mce-18 | 0.12 |
| Natural product-likeness | 58 |
| Alarm nmr | -1.511 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |