| General Information | |
|---|---|
| ZINC ID | ZINC000045353232 |
| Molecular Weight (Da) | 446 |
| SMILES | O=C1[C@H](Cc2ccc(F)c(F)c2)CC[C@H](c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 |
| Molecular Formula | C24Cl2F2N1O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.129 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 7.171 |
| Activity (Ki) in nM | 707.946 |
| Polar Surface Area (PSA) | 20.31 |
| 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 | 1.11770212 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.93 |
| Xlogp3 | 6.68 |
| Wlogp | 7.13 |
| Mlogp | 6.39 |
| Silicos-it log p | 6.95 |
| Consensus log p | 6.21 |
| Esol log s | -7 |
| Esol solubility (mg/ml) | 0.0000451 |
| Esol solubility (mol/l) | 0.0000001 |
| Esol class | Poorly sol |
| Ali log s | -6.91 |
| Ali solubility (mg/ml) | 0.000055 |
| Ali solubility (mol/l) | 0.00000012 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.66 |
| Silicos-it solubility (mg/ml) | 9.83E-08 |
| Silicos-it solubility (mol/l) | 2.20E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.28 |
| 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 | 3.25 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.458 |
| Logd | 4.97 |
| Logp | 6.599 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 100.63% |
| Vdss | 0.728 |
| Fu | 0.87% |
| Cyp1a2-inh | 0.284 |
| Cyp1a2-sub | 0.662 |
| Cyp2c19-inh | 0.755 |
| Cyp2c19-sub | 0.082 |
| Cl | 3.851 |
| T12 | 0.014 |
| H-ht | 0.293 |
| Dili | 0.87 |
| Roa | 0.059 |
| Fdamdd | 0.957 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.115 |
| Bcf | 3.307 |
| Igc50 | 5.117 |
| Lc50 | 6.368 |
| Lc50dm | 6.985 |
| Nr-ar | 0.213 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.099 |
| Nr-aromatase | 0.85 |
| Nr-er | 0.467 |
| Nr-er-lbd | 0.03 |
| Nr-ppar-gamma | 0.114 |
| Sr-are | 0.822 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.036 |
| Sr-mmp | 0.84 |
| Sr-p53 | 0.81 |
| Vol | 425.414 |
| Dense | 1.046 |
| Flex | 0.16 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.423 |
| Synth | 3.014 |
| Fsp3 | 0.208 |
| Mce-18 | 75.345 |
| Natural product-likeness | -0.752 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |