| General Information | |
|---|---|
| ZINC ID | ZINC000071331000 |
| Molecular Weight (Da) | 431 |
| SMILES | C[C@H](O)CCNC(=O)c1cc2cc(C#N)ccc2n1Cc1cccc(OC(F)(F)F)c1 |
| Molecular Formula | C22F3N3O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.528 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 31 |
| LogP | 5.221 |
| Activity (Ki) in nM | 8.9125 |
| Polar Surface Area (PSA) | 87.28 |
| 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 | 0.844 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.09 |
| Xlogp3 | 4.21 |
| Wlogp | 5.22 |
| Mlogp | 1.76 |
| Silicos-it log p | 4.07 |
| Consensus log p | 3.67 |
| Esol log s | -4.93 |
| Esol solubility (mg/ml) | 0.00506 |
| Esol solubility (mol/l) | 0.0000117 |
| Esol class | Moderately |
| Ali log s | -5.75 |
| Ali solubility (mg/ml) | 0.000762 |
| Ali solubility (mol/l) | 0.00000177 |
| Ali class | Moderately |
| Silicos-it logsw | -6.66 |
| Silicos-it solubility (mg/ml) | 0.000095 |
| Silicos-it solubility (mol/l) | 0.00000022 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.94 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 3.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.755 |
| Logd | 3.689 |
| Logp | 4.254 |
| F (20%) | 0.016 |
| F (30%) | 0.108 |
| Mdck | - |
| Ppb | 98.43% |
| Vdss | 0.98 |
| Fu | 2.19% |
| Cyp1a2-inh | 0.763 |
| Cyp1a2-sub | 0.141 |
| Cyp2c19-inh | 0.84 |
| Cyp2c19-sub | 0.068 |
| Cl | 8.98 |
| T12 | 0.206 |
| H-ht | 0.973 |
| Dili | 0.415 |
| Roa | 0.051 |
| Fdamdd | 0.969 |
| Skinsen | 0.037 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.784 |
| Bcf | 0.81 |
| Igc50 | 3.68 |
| Lc50 | 4.748 |
| Lc50dm | 5.632 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.017 |
| Nr-ahr | 0.795 |
| Nr-aromatase | 0.564 |
| Nr-er | 0.274 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.48 |
| Sr-are | 0.206 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.019 |
| Sr-mmp | 0.181 |
| Sr-p53 | 0.851 |
| Vol | 414.598 |
| Dense | 1.04 |
| Flex | 0.5 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.593 |
| Synth | 2.966 |
| Fsp3 | 0.273 |
| Mce-18 | 42 |
| Natural product-likeness | -1.449 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |