| General Information | |
|---|---|
| ZINC ID | ZINC000006718211 |
| Molecular Weight (Da) | 462 |
| SMILES | O=C(NC1CCC(F)(F)CC1)c1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1 |
| Molecular Formula | C23Cl2F2N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.597 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 5.494 |
| Activity (Ki) in nM | 5.2481 |
| Polar Surface Area (PSA) | 54.88 |
| 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 | 2.528 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.26 |
| Ilogp | 4.13 |
| Xlogp3 | 6.09 |
| Wlogp | 7.27 |
| Mlogp | 3.92 |
| Silicos-it log p | 6.39 |
| Consensus log p | 5.56 |
| Esol log s | -6.64 |
| Esol solubility (mg/ml) | 0.000105 |
| Esol solubility (mol/l) | 0.00000022 |
| Esol class | Poorly sol |
| Ali log s | -7.02 |
| Ali solubility (mg/ml) | 0.0000438 |
| Ali solubility (mol/l) | 9.48E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.77 |
| Silicos-it solubility (mg/ml) | 7.94E-08 |
| Silicos-it solubility (mol/l) | 1.72E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.8 |
| Lipinski number of violations | 0 |
| 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 | -6.044 |
| Logd | 4.708 |
| Logp | 5.842 |
| F (20%) | 0.014 |
| F (30%) | 0.256 |
| Mdck | - |
| Ppb | 99.05% |
| Vdss | 2.078 |
| Fu | 0.89% |
| Cyp1a2-inh | 0.481 |
| Cyp1a2-sub | 0.229 |
| Cyp2c19-inh | 0.761 |
| Cyp2c19-sub | 0.065 |
| Cl | 5.25 |
| T12 | 0.009 |
| H-ht | 0.729 |
| Dili | 0.97 |
| Roa | 0.789 |
| Fdamdd | 0.817 |
| Skinsen | 0.046 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.559 |
| Bcf | 2.452 |
| Igc50 | 4.75 |
| Lc50 | 6.115 |
| Lc50dm | 6.018 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.592 |
| Nr-ahr | 0.173 |
| Nr-aromatase | 0.864 |
| Nr-er | 0.438 |
| Nr-er-lbd | 0.044 |
| Nr-ppar-gamma | 0.946 |
| Sr-are | 0.842 |
| Sr-atad5 | 0.596 |
| Sr-hse | 0.783 |
| Sr-mmp | 0.893 |
| Sr-p53 | 0.973 |
| Vol | 430.111 |
| Dense | 1.072 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.487 |
| Synth | 2.48 |
| Fsp3 | 0.261 |
| Mce-18 | 57.931 |
| Natural product-likeness | -0.871 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |