| General Information | |
|---|---|
| ZINC ID | ZINC000045288766 |
| Molecular Weight (Da) | 499 |
| SMILES | COc1ccc(CCNC(=O)c2nn(-c3ccc(F)cc3F)c(-n3c(C)ccc3C)c2C)cc1Cl |
| Molecular Formula | C26Cl1F2N4O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.351 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 35 |
| LogP | 5.936 |
| Activity (Ki) in nM | 100 |
| Polar Surface Area (PSA) | 61.08 |
| 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 | 0.97552061 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.23 |
| Ilogp | 4.38 |
| Xlogp3 | 6.16 |
| Wlogp | 6.34 |
| Mlogp | 4.82 |
| Silicos-it log p | 6.04 |
| Consensus log p | 5.55 |
| Esol log s | -6.75 |
| Esol solubility (mg/ml) | 0.0000884 |
| Esol solubility (mol/l) | 0.00000017 |
| Esol class | Poorly sol |
| Ali log s | -7.23 |
| Ali solubility (mg/ml) | 0.0000296 |
| Ali solubility (mol/l) | 5.94E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.44 |
| Silicos-it solubility (mg/ml) | 0.00000018 |
| Silicos-it solubility (mol/l) | 3.61E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.97 |
| 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 | 3.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.842 |
| Logd | 3.662 |
| Logp | 5.012 |
| F (20%) | 0.002 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 97.79% |
| Vdss | 0.397 |
| Fu | 2.04% |
| Cyp1a2-inh | 0.143 |
| Cyp1a2-sub | 0.958 |
| Cyp2c19-inh | 0.931 |
| Cyp2c19-sub | 0.908 |
| Cl | 6.941 |
| T12 | 0.195 |
| H-ht | 0.411 |
| Dili | 0.869 |
| Roa | 0.211 |
| Fdamdd | 0.947 |
| Skinsen | 0.046 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.259 |
| Bcf | 2.653 |
| Igc50 | 4.762 |
| Lc50 | 5.83 |
| Lc50dm | 7.031 |
| Nr-ar | 0.143 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.528 |
| Nr-aromatase | 0.936 |
| Nr-er | 0.38 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.245 |
| Sr-are | 0.833 |
| Sr-atad5 | 0.371 |
| Sr-hse | 0.017 |
| Sr-mmp | 0.393 |
| Sr-p53 | 0.704 |
| Vol | 483.939 |
| Dense | 1.029 |
| Flex | 0.348 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.366 |
| Synth | 2.641 |
| Fsp3 | 0.231 |
| Mce-18 | 26 |
| Natural product-likeness | -1.602 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |