| General Information | |
|---|---|
| ZINC ID | ZINC000028902931 |
| Molecular Weight (Da) | 453 |
| SMILES | N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)nc1Oc1ccc(F)c(F)c1 |
| Molecular Formula | C24Cl2F2N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.136 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 7.865 |
| Activity (Ki) in nM | 5754.399 |
| Polar Surface Area (PSA) | 45.91 |
| 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 | 1.086 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0 |
| Ilogp | 3.93 |
| Xlogp3 | 7.18 |
| Wlogp | 8.5 |
| Mlogp | 5.56 |
| Silicos-it log p | 7.72 |
| Consensus log p | 6.58 |
| Esol log s | -7.48 |
| Esol solubility (mg/ml) | 0.0000149 |
| Esol solubility (mol/l) | 3.29E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.97 |
| Ali solubility (mg/ml) | 0.0000049 |
| Ali solubility (mol/l) | 1.08E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.06 |
| Silicos-it solubility (mg/ml) | 3.90E-09 |
| Silicos-it solubility (mol/l) | 8.61E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.97 |
| 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 | 3.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.626 |
| Logd | 4.359 |
| Logp | 6.638 |
| F (20%) | 0.002 |
| F (30%) | 0.066 |
| Mdck | 1.51E-05 |
| Ppb | 1.0464 |
| Vdss | 0.331 |
| Fu | 0.006 |
| Cyp1a2-inh | 0.87 |
| Cyp1a2-sub | 0.182 |
| Cyp2c19-inh | 0.788 |
| Cyp2c19-sub | 0.054 |
| Cl | 6.754 |
| T12 | 0.012 |
| H-ht | 0.78 |
| Dili | 0.91 |
| Roa | 0.09 |
| Fdamdd | 0.917 |
| Skinsen | 0.025 |
| Ec | 0.003 |
| Ei | 0.335 |
| Respiratory | 0.029 |
| Bcf | 3.644 |
| Igc50 | 5.409 |
| Lc50 | 7.658 |
| Lc50dm | 7.353 |
| Nr-ar | 0.186 |
| Nr-ar-lbd | 0.633 |
| Nr-ahr | 0.647 |
| Nr-aromatase | 0.872 |
| Nr-er | 0.412 |
| Nr-er-lbd | 0.645 |
| Nr-ppar-gamma | 0.751 |
| Sr-are | 0.879 |
| Sr-atad5 | 0.127 |
| Sr-hse | 0.159 |
| Sr-mmp | 0.892 |
| Sr-p53 | 0.89 |
| Vol | 425.865 |
| Dense | 1.061 |
| Flex | 0.16 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.319 |
| Synth | 2.333 |
| Fsp3 | 0 |
| Mce-18 | 23 |
| Natural product-likeness | -1.51 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |