| General Information | |
|---|---|
| ZINC ID | ZINC000035075500 |
| Molecular Weight (Da) | 494 |
| SMILES | Cc1ccc2c(c1)Cc1c(C(=O)NNc3ccc([N+](=O)[O-])cc3)nn(-c3ccc(Cl)cc3Cl)c1-2 |
| Molecular Formula | C24Cl2N5O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.278 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 34 |
| LogP | 6.458 |
| Activity (Ki) in nM | 2137.962 |
| Polar Surface Area (PSA) | 102.09 |
| 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 | 1.34417343 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.08 |
| Ilogp | 3.83 |
| Xlogp3 | 6.49 |
| Wlogp | 5.53 |
| Mlogp | 4.15 |
| Silicos-it log p | 2.91 |
| Consensus log p | 4.58 |
| Esol log s | -7.1 |
| Esol solubility (mg/ml) | 0.0000394 |
| Esol solubility (mol/l) | 7.98E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.49 |
| Ali solubility (mg/ml) | 0.00000161 |
| Ali solubility (mol/l) | 3.27E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.11 |
| Silicos-it solubility (mg/ml) | 0.00000038 |
| Silicos-it solubility (mol/l) | 7.73E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.71 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.486 |
| Logd | 4.829 |
| Logp | 5.76 |
| F (20%) | 0.001 |
| F (30%) | 0 |
| Mdck | 3.04E-05 |
| Ppb | 0.9991 |
| Vdss | 0.999 |
| Fu | 0.0077 |
| Cyp1a2-inh | 0.149 |
| Cyp1a2-sub | 0.128 |
| Cyp2c19-inh | 0.748 |
| Cyp2c19-sub | 0.087 |
| Cl | 5.084 |
| T12 | 0.039 |
| H-ht | 0.499 |
| Dili | 0.984 |
| Roa | 0.087 |
| Fdamdd | 0.669 |
| Skinsen | 0.489 |
| Ec | 0.003 |
| Ei | 0.038 |
| Respiratory | 0.868 |
| Bcf | 2.615 |
| Igc50 | 5.265 |
| Lc50 | 7.137 |
| Lc50dm | 5.954 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.029 |
| Nr-ahr | 0.972 |
| Nr-aromatase | 0.946 |
| Nr-er | 0.92 |
| Nr-er-lbd | 0.315 |
| Nr-ppar-gamma | 0.916 |
| Sr-are | 0.962 |
| Sr-atad5 | 0.808 |
| Sr-hse | 0.689 |
| Sr-mmp | 0.981 |
| Sr-p53 | 0.941 |
| Vol | 458.38 |
| Dense | 1.076 |
| Flex | 0.214 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 7 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 5 |
| Qed | 0.24 |
| Synth | 2.606 |
| Fsp3 | 0.083 |
| Mce-18 | 60.231 |
| Natural product-likeness | -1.805 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |