| General Information | |
|---|---|
| ZINC ID | ZINC000035075499 |
| Molecular Weight (Da) | 449 |
| SMILES | Cc1ccc2c(c1)Cc1c(C(=O)NNc3ccccc3)nn(-c3ccc(Cl)cc3Cl)c1-2 |
| Molecular Formula | C24Cl2N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.954 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 6.563 |
| Activity (Ki) in nM | 63.096 |
| Polar Surface Area (PSA) | 58.95 |
| 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 | 1.088 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.08 |
| Ilogp | 3.75 |
| Xlogp3 | 6.66 |
| Wlogp | 5.62 |
| Mlogp | 5.07 |
| Silicos-it log p | 5.07 |
| Consensus log p | 5.24 |
| Esol log s | -7.04 |
| Esol solubility (mg/ml) | 0.0000409 |
| Esol solubility (mol/l) | 9.11E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.7 |
| Ali solubility (mg/ml) | 0.00000896 |
| Ali solubility (mol/l) | 1.99E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.78 |
| Silicos-it solubility (mg/ml) | 7.46E-08 |
| Silicos-it solubility (mol/l) | 1.66E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.31 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.168 |
| Logd | 4.724 |
| Logp | 5.811 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | 1.14E-05 |
| Ppb | 0.9946 |
| Vdss | 0.49 |
| Fu | 0.0106 |
| Cyp1a2-inh | 0.244 |
| Cyp1a2-sub | 0.159 |
| Cyp2c19-inh | 0.9 |
| Cyp2c19-sub | 0.174 |
| Cl | 6.322 |
| T12 | 0.049 |
| H-ht | 0.533 |
| Dili | 0.986 |
| Roa | 0.204 |
| Fdamdd | 0.828 |
| Skinsen | 0.137 |
| Ec | 0.003 |
| Ei | 0.031 |
| Respiratory | 0.688 |
| Bcf | 2.849 |
| Igc50 | 5.124 |
| Lc50 | 6.911 |
| Lc50dm | 5.506 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.978 |
| Nr-aromatase | 0.918 |
| Nr-er | 0.924 |
| Nr-er-lbd | 0.267 |
| Nr-ppar-gamma | 0.928 |
| Sr-are | 0.961 |
| Sr-atad5 | 0.898 |
| Sr-hse | 0.671 |
| Sr-mmp | 0.964 |
| Sr-p53 | 0.933 |
| Vol | 432.44 |
| Dense | 1.036 |
| Flex | 0.185 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 3 |
| Qed | 0.34 |
| Synth | 2.447 |
| Fsp3 | 0.083 |
| Mce-18 | 56.077 |
| Natural product-likeness | -1.65 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |