| General Information | |
|---|---|
| ZINC ID | ZINC000299837534 |
| Molecular Weight (Da) | 376 |
| SMILES | O=C(Nc1ccc(F)cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1 |
| Molecular Formula | C22F1N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.159 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 5.634 |
| Activity (Ki) in nM | 32.3594 |
| Polar Surface Area (PSA) | 57.26 |
| 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 | 0.901 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.18 |
| Ilogp | 3.38 |
| Xlogp3 | 4.12 |
| Wlogp | 4.79 |
| Mlogp | 3.85 |
| Silicos-it log p | 3.57 |
| Consensus log p | 3.94 |
| Esol log s | -4.85 |
| Esol solubility (mg/ml) | 0.00533 |
| Esol solubility (mol/l) | 0.0000142 |
| Esol class | Moderately |
| Ali log s | -5.03 |
| Ali solubility (mg/ml) | 0.00352 |
| Ali solubility (mol/l) | 0.00000935 |
| Ali class | Moderately |
| Silicos-it logsw | -7.78 |
| Silicos-it solubility (mg/ml) | 0.00000629 |
| Silicos-it solubility (mol/l) | 1.67E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.67 |
| 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 | 2 |
| Synthetic accessibility | 2.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.065 |
| Logd | 4.308 |
| Logp | 5.552 |
| F (20%) | 0.015 |
| F (30%) | 0.515 |
| Mdck | - |
| Ppb | 98.82% |
| Vdss | 0.801 |
| Fu | 1.17% |
| Cyp1a2-inh | 0.698 |
| Cyp1a2-sub | 0.274 |
| Cyp2c19-inh | 0.649 |
| Cyp2c19-sub | 0.06 |
| Cl | 5.672 |
| T12 | 0.085 |
| H-ht | 0.589 |
| Dili | 0.893 |
| Roa | 0.229 |
| Fdamdd | 0.583 |
| Skinsen | 0.629 |
| Ec | 0.003 |
| Ei | 0.066 |
| Respiratory | 0.937 |
| Bcf | 2.373 |
| Igc50 | 4.85 |
| Lc50 | 5.511 |
| Lc50dm | 7.338 |
| Nr-ar | 0.093 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.951 |
| Nr-aromatase | 0.051 |
| Nr-er | 0.544 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.256 |
| Sr-are | 0.8 |
| Sr-atad5 | 0.289 |
| Sr-hse | 0.02 |
| Sr-mmp | 0.877 |
| Sr-p53 | 0.599 |
| Vol | 387.323 |
| Dense | 0.971 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.663 |
| Synth | 1.961 |
| Fsp3 | 0.182 |
| Mce-18 | 46.154 |
| Natural product-likeness | -2 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |