| General Information | |
|---|---|
| ZINC ID | ZINC000040980350 |
| Molecular Weight (Da) | 463 |
| SMILES | CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4Cl)no3)ccc21 |
| Molecular Formula | C25Cl1F1N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.105 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 5.218 |
| Activity (Ki) in nM | 331.131 |
| Polar Surface Area (PSA) | 72.95 |
| 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 | 1.01838994 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.16 |
| Ilogp | 4.04 |
| Xlogp3 | 5.35 |
| Wlogp | 6.46 |
| Mlogp | 4.12 |
| Silicos-it log p | 5.69 |
| Consensus log p | 5.13 |
| Esol log s | -6.16 |
| Esol solubility (mg/ml) | 0.000323 |
| Esol solubility (mol/l) | 0.00000069 |
| Esol class | Poorly sol |
| Ali log s | -6.63 |
| Ali solubility (mg/ml) | 0.000107 |
| Ali solubility (mol/l) | 0.00000023 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10 |
| Silicos-it solubility (mg/ml) | 4.67E-08 |
| Silicos-it solubility (mol/l) | 1.01E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.33 |
| 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 | 3.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.234 |
| Logd | 4.295 |
| Logp | 5.477 |
| F (20%) | 0.001 |
| F (30%) | 0.023 |
| Mdck | - |
| Ppb | 99.75% |
| Vdss | 2.136 |
| Fu | 1.11% |
| Cyp1a2-inh | 0.96 |
| Cyp1a2-sub | 0.403 |
| Cyp2c19-inh | 0.923 |
| Cyp2c19-sub | 0.06 |
| Cl | 3.684 |
| T12 | 0.04 |
| H-ht | 0.976 |
| Dili | 0.973 |
| Roa | 0.341 |
| Fdamdd | 0.938 |
| Skinsen | 0.086 |
| Ec | 0.003 |
| Ei | 0.039 |
| Respiratory | 0.961 |
| Bcf | 2.66 |
| Igc50 | 4.765 |
| Lc50 | 5.752 |
| Lc50dm | 6.396 |
| Nr-ar | 0.05 |
| Nr-ar-lbd | 0.67 |
| Nr-ahr | 0.982 |
| Nr-aromatase | 0.713 |
| Nr-er | 0.504 |
| Nr-er-lbd | 0.05 |
| Nr-ppar-gamma | 0.811 |
| Sr-are | 0.918 |
| Sr-atad5 | 0.148 |
| Sr-hse | 0.302 |
| Sr-mmp | 0.9 |
| Sr-p53 | 0.881 |
| Vol | 449.382 |
| Dense | 1.028 |
| Flex | 0.259 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.324 |
| Synth | 2.323 |
| Fsp3 | 0.16 |
| Mce-18 | 27 |
| Natural product-likeness | -2.188 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |