| General Information | |
|---|---|
| ZINC ID | ZINC000049709438 |
| Molecular Weight (Da) | 589 |
| SMILES | COc1cc(CNC(=O)c2nn(-c3ccc(F)cc3F)c(-n3c(C)ccc3C)c2C)c(Br)c(OC)c1OC |
| Molecular Formula | C27Br1F2N4O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 142.34 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 38 |
| LogP | 5.666 |
| Activity (Ki) in nM | 371.535 |
| Polar Surface Area (PSA) | 79.54 |
| 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 | 0.91066944 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.26 |
| Ilogp | 4.8 |
| Xlogp3 | 5.7 |
| Wlogp | 6.27 |
| Mlogp | 4.06 |
| Silicos-it log p | 5.84 |
| Consensus log p | 5.34 |
| Esol log s | -6.92 |
| Esol solubility (mg/ml) | 0.0000709 |
| Esol solubility (mol/l) | 0.00000012 |
| Esol class | Poorly sol |
| Ali log s | -7.14 |
| Ali solubility (mg/ml) | 0.0000431 |
| Ali solubility (mol/l) | 0.00000007 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.42 |
| Silicos-it solubility (mg/ml) | 0.00000022 |
| Silicos-it solubility (mol/l) | 3.81E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.85 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 3 |
| Synthetic accessibility | 3.89 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.527 |
| Logd | 3.244 |
| Logp | 4.611 |
| F (20%) | 0.002 |
| F (30%) | 0.036 |
| Mdck | 1.51E-05 |
| Ppb | 0.9452 |
| Vdss | 0.465 |
| Fu | 0.0307 |
| Cyp1a2-inh | 0.075 |
| Cyp1a2-sub | 0.912 |
| Cyp2c19-inh | 0.913 |
| Cyp2c19-sub | 0.937 |
| Cl | 4.992 |
| T12 | 0.255 |
| H-ht | 0.26 |
| Dili | 0.617 |
| Roa | 0.47 |
| Fdamdd | 0.94 |
| Skinsen | 0.053 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.306 |
| Bcf | 2.145 |
| Igc50 | 4.081 |
| Lc50 | 5.612 |
| Lc50dm | 7.356 |
| Nr-ar | 0.647 |
| Nr-ar-lbd | 0.039 |
| Nr-ahr | 0.77 |
| Nr-aromatase | 0.791 |
| Nr-er | 0.12 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.368 |
| Sr-are | 0.799 |
| Sr-atad5 | 0.179 |
| Sr-hse | 0.03 |
| Sr-mmp | 0.384 |
| Sr-p53 | 0.76 |
| Vol | 522.888 |
| Dense | 1.125 |
| Flex | 0.391 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.29 |
| Synth | 2.921 |
| Fsp3 | 0.259 |
| Mce-18 | 28 |
| Natural product-likeness | -1.217 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |