| General Information | |
|---|---|
| ZINC ID | ZINC000049757465 |
| Molecular Weight (Da) | 566 |
| SMILES | O=C(NC1(C(F)(F)F)CC1)c1nn(-c2ccccc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1 |
| Molecular Formula | C23Br1Cl1F3N6O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.834 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 35 |
| LogP | 4.801 |
| Activity (Ki) in nM | 9.1201 |
| Polar Surface Area (PSA) | 77.63 |
| 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 | 1.155 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.22 |
| Ilogp | 3.97 |
| Xlogp3 | 5.65 |
| Wlogp | 6.62 |
| Mlogp | 4.24 |
| Silicos-it log p | 4.7 |
| Consensus log p | 5.03 |
| Esol log s | -6.84 |
| Esol solubility (mg/ml) | 0.0000809 |
| Esol solubility (mol/l) | 0.00000014 |
| Esol class | Poorly sol |
| Ali log s | -7.04 |
| Ali solubility (mg/ml) | 0.0000511 |
| Ali solubility (mol/l) | 9.03E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.92 |
| Silicos-it solubility (mg/ml) | 0.00000067 |
| Silicos-it solubility (mol/l) | 1.20E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.74 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.371 |
| Logd | 4.281 |
| Logp | 4.605 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.28% |
| Vdss | 3.22 |
| Fu | 2.55% |
| Cyp1a2-inh | 0.29 |
| Cyp1a2-sub | 0.137 |
| Cyp2c19-inh | 0.9 |
| Cyp2c19-sub | 0.127 |
| Cl | 4.606 |
| T12 | 0.087 |
| H-ht | 0.462 |
| Dili | 0.989 |
| Roa | 0.937 |
| Fdamdd | 0.942 |
| Skinsen | 0.528 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.934 |
| Bcf | 1.649 |
| Igc50 | 4.098 |
| Lc50 | 6.024 |
| Lc50dm | 4.507 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.926 |
| Nr-aromatase | 0.98 |
| Nr-er | 0.589 |
| Nr-er-lbd | 0.037 |
| Nr-ppar-gamma | 0.424 |
| Sr-are | 0.881 |
| Sr-atad5 | 0.119 |
| Sr-hse | 0.359 |
| Sr-mmp | 0.859 |
| Sr-p53 | 0.896 |
| Vol | 462.049 |
| Dense | 1.221 |
| Flex | 0.308 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.339 |
| Synth | 3.003 |
| Fsp3 | 0.217 |
| Mce-18 | 68.643 |
| Natural product-likeness | -1.523 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |