| General Information | |
|---|---|
| ZINC ID | ZINC000035075501 |
| Molecular Weight (Da) | 475 |
| SMILES | Cc1cc2c(cc1Cl)-c1c(c(C(=O)NC3CCCCC3)nn1-c1ccc(Cl)cc1Cl)C2 |
| Molecular Formula | C24Cl3N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.913 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 31 |
| LogP | 7.652 |
| Activity (Ki) in nM | 25.119 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.07233262 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.15 |
| Xlogp3 | 7.22 |
| Wlogp | 6.77 |
| Mlogp | 5.5 |
| Silicos-it log p | 6.6 |
| Consensus log p | 6.05 |
| Esol log s | -7.47 |
| Esol solubility (mg/ml) | 0.0000159 |
| Esol solubility (mol/l) | 3.36E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.03 |
| Ali solubility (mg/ml) | 0.00000444 |
| Ali solubility (mol/l) | 9.36E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.24 |
| Silicos-it solubility (mg/ml) | 0.00000027 |
| Silicos-it solubility (mol/l) | 5.79E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.07 |
| 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 | 3.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.896 |
| Logd | 4.956 |
| Logp | 7.09 |
| F (20%) | 0.002 |
| F (30%) | 0.009 |
| Mdck | 8.12E-06 |
| Ppb | 0.9938 |
| Vdss | 2.137 |
| Fu | 0.0199 |
| Cyp1a2-inh | 0.136 |
| Cyp1a2-sub | 0.56 |
| Cyp2c19-inh | 0.835 |
| Cyp2c19-sub | 0.27 |
| Cl | 4.616 |
| T12 | 0.019 |
| H-ht | 0.601 |
| Dili | 0.944 |
| Roa | 0.715 |
| Fdamdd | 0.925 |
| Skinsen | 0.055 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.726 |
| Bcf | 2.745 |
| Igc50 | 5.263 |
| Lc50 | 6.588 |
| Lc50dm | 5.845 |
| Nr-ar | 0.026 |
| Nr-ar-lbd | 0.135 |
| Nr-ahr | 0.886 |
| Nr-aromatase | 0.887 |
| Nr-er | 0.687 |
| Nr-er-lbd | 0.184 |
| Nr-ppar-gamma | 0.902 |
| Sr-are | 0.933 |
| Sr-atad5 | 0.342 |
| Sr-hse | 0.739 |
| Sr-mmp | 0.956 |
| Sr-p53 | 0.978 |
| Vol | 444.563 |
| Dense | 1.064 |
| Flex | 0.148 |
| 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 | 0.356 |
| Synth | 2.548 |
| Fsp3 | 0.333 |
| Mce-18 | 68.25 |
| Natural product-likeness | -1.346 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |