| General Information | |
|---|---|
| ZINC ID | ZINC000045318148 |
| Molecular Weight (Da) | 475 |
| SMILES | Cc1c(C(=O)NCCc2ccc(Cl)cc2Cl)nn(-c2ccc(F)cc2F)c1-n1cccc1 |
| Molecular Formula | C23Cl2F2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.893 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 6.052 |
| Activity (Ki) in nM | 660.693 |
| Polar Surface Area (PSA) | 51.85 |
| 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 | 0.93363416 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.13 |
| Ilogp | 4.54 |
| Xlogp3 | 6.01 |
| Wlogp | 6.37 |
| Mlogp | 5.24 |
| Silicos-it log p | 5.54 |
| Consensus log p | 5.54 |
| Esol log s | -6.62 |
| Esol solubility (mg/ml) | 0.000114 |
| Esol solubility (mol/l) | 0.00000024 |
| Esol class | Poorly sol |
| Ali log s | -6.88 |
| Ali solubility (mg/ml) | 0.0000631 |
| Ali solubility (mol/l) | 0.00000013 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.18 |
| Silicos-it solubility (mg/ml) | 0.00000031 |
| Silicos-it solubility (mol/l) | 6.56E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.93 |
| 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 | 3.18 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.382 |
| Logd | 4.331 |
| Logp | 5.513 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.57E-05 |
| Ppb | 0.9901 |
| Vdss | 0.631 |
| Fu | 0.0161 |
| Cyp1a2-inh | 0.694 |
| Cyp1a2-sub | 0.606 |
| Cyp2c19-inh | 0.965 |
| Cyp2c19-sub | 0.146 |
| Cl | 3.552 |
| T12 | 0.062 |
| H-ht | 0.477 |
| Dili | 0.943 |
| Roa | 0.065 |
| Fdamdd | 0.934 |
| Skinsen | 0.092 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.026 |
| Bcf | 2.359 |
| Igc50 | 4.496 |
| Lc50 | 5.368 |
| Lc50dm | 6.437 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.887 |
| Nr-aromatase | 0.97 |
| Nr-er | 0.278 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.672 |
| Sr-are | 0.82 |
| Sr-atad5 | 0.091 |
| Sr-hse | 0.067 |
| Sr-mmp | 0.661 |
| Sr-p53 | 0.899 |
| Vol | 438.472 |
| Dense | 1.081 |
| Flex | 0.304 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.399 |
| Synth | 2.604 |
| Fsp3 | 0.13 |
| Mce-18 | 24 |
| Natural product-likeness | -2.049 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |