| General Information | |
|---|---|
| ZINC ID | ZINC000036294940 |
| Molecular Weight (Da) | 476 |
| SMILES | Cc1cc2c(cc1Cl)Cc1c(C(=O)NN3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2 |
| Molecular Formula | C23Cl3N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.636 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 31 |
| LogP | 6.826 |
| Activity (Ki) in nM | 85.114 |
| Polar Surface Area (PSA) | 50.16 |
| 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 | 0.87129437 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.52 |
| Xlogp3 | 6.49 |
| Wlogp | 5.46 |
| Mlogp | 5.29 |
| Silicos-it log p | 5.48 |
| Consensus log p | 5.45 |
| Esol log s | -7.02 |
| Esol solubility (mg/ml) | 0.0000454 |
| Esol solubility (mol/l) | 9.54E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.34 |
| Ali solubility (mg/ml) | 0.0000218 |
| Ali solubility (mol/l) | 4.58E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.52 |
| Silicos-it solubility (mg/ml) | 0.00000142 |
| Silicos-it solubility (mol/l) | 2.99E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.59 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.195 |
| Logd | 4.965 |
| Logp | 6.068 |
| F (20%) | 0.001 |
| F (30%) | 0.004 |
| Mdck | 7.60E-06 |
| Ppb | 0.9969 |
| Vdss | 1.511 |
| Fu | 0.0148 |
| Cyp1a2-inh | 0.096 |
| Cyp1a2-sub | 0.879 |
| Cyp2c19-inh | 0.868 |
| Cyp2c19-sub | 0.799 |
| Cl | 7.094 |
| T12 | 0.028 |
| H-ht | 0.788 |
| Dili | 0.96 |
| Roa | 0.455 |
| Fdamdd | 0.854 |
| Skinsen | 0.05 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.894 |
| Bcf | 2.623 |
| Igc50 | 5.026 |
| Lc50 | 6.746 |
| Lc50dm | 5.657 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.035 |
| Nr-ahr | 0.941 |
| Nr-aromatase | 0.931 |
| Nr-er | 0.689 |
| Nr-er-lbd | 0.208 |
| Nr-ppar-gamma | 0.891 |
| Sr-are | 0.929 |
| Sr-atad5 | 0.208 |
| Sr-hse | 0.717 |
| Sr-mmp | 0.961 |
| Sr-p53 | 0.965 |
| Vol | 438.264 |
| Dense | 1.082 |
| Flex | 0.148 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.405 |
| Synth | 2.722 |
| Fsp3 | 0.304 |
| Mce-18 | 67.2 |
| Natural product-likeness | -1.377 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |