| General Information | |
|---|---|
| ZINC ID | ZINC000072110894 |
| Molecular Weight (Da) | 490 |
| SMILES | COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-n4cc(-c5ccccc5)cn4)cc3F)CC2)on1 |
| Molecular Formula | C26F1N5O4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.372 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 36 |
| LogP | 3.324 |
| Activity (Ki) in nM | 512.861 |
| Polar Surface Area (PSA) | 111.28 |
| 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 | 0.81655561 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.62 |
| Xlogp3 | 3.57 |
| Wlogp | 3.85 |
| Mlogp | 2.5 |
| Silicos-it log p | 3.65 |
| Consensus log p | 3.44 |
| Esol log s | -4.92 |
| Esol solubility (mg/ml) | 0.00594 |
| Esol solubility (mol/l) | 0.0000121 |
| Esol class | Moderately |
| Ali log s | -5.59 |
| Ali solubility (mg/ml) | 0.00125 |
| Ali solubility (mol/l) | 0.00000255 |
| Ali class | Moderately |
| Silicos-it logsw | -8.3 |
| Silicos-it solubility (mg/ml) | 0.00000246 |
| Silicos-it solubility (mol/l) | 5.04E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.75 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.21 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.43 |
| Logd | 3.826 |
| Logp | 4.277 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 97.38% |
| Vdss | 0.934 |
| Fu | 2.36% |
| Cyp1a2-inh | 0.322 |
| Cyp1a2-sub | 0.238 |
| Cyp2c19-inh | 0.65 |
| Cyp2c19-sub | 0.249 |
| Cl | 1.421 |
| T12 | 0.029 |
| H-ht | 0.952 |
| Dili | 0.991 |
| Roa | 0.229 |
| Fdamdd | 0.937 |
| Skinsen | 0.127 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.39 |
| Bcf | 0.78 |
| Igc50 | 2.799 |
| Lc50 | 5.335 |
| Lc50dm | 5.615 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.878 |
| Nr-aromatase | 0.019 |
| Nr-er | 0.645 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.785 |
| Sr-atad5 | 0.835 |
| Sr-hse | 0.002 |
| Sr-mmp | 0.401 |
| Sr-p53 | 0.595 |
| Vol | 480.045 |
| Dense | 1.019 |
| Flex | 0.37 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.389 |
| Synth | 3.253 |
| Fsp3 | 0.231 |
| Mce-18 | 92.438 |
| Natural product-likeness | -1.849 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |