| General Information | |
|---|---|
| ZINC ID | ZINC000014975716 |
| Molecular Weight (Da) | 384 |
| SMILES | Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(F)cc2F)c1-n1cccc1 |
| Molecular Formula | C21F2N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.93 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 4.676 |
| Activity (Ki) in nM | 64.565 |
| Polar Surface Area (PSA) | 51.85 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.97090673 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.08 |
| Xlogp3 | 4.61 |
| Wlogp | 5.15 |
| Mlogp | 4.08 |
| Silicos-it log p | 3.58 |
| Consensus log p | 4.3 |
| Esol log s | -5.22 |
| Esol solubility (mg/ml) | 0.00231 |
| Esol solubility (mol/l) | 0.00000602 |
| Esol class | Moderately |
| Ali log s | -5.42 |
| Ali solubility (mg/ml) | 0.00145 |
| Ali solubility (mol/l) | 0.00000377 |
| Ali class | Moderately |
| Silicos-it logsw | -6.15 |
| Silicos-it solubility (mg/ml) | 0.000274 |
| Silicos-it solubility (mol/l) | 0.00000071 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.37 |
| 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 | 3.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.672 |
| Logd | 3.954 |
| Logp | 4.505 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 2.35E-05 |
| Ppb | 0.9563 |
| Vdss | 0.841 |
| Fu | 0.0423 |
| Cyp1a2-inh | 0.568 |
| Cyp1a2-sub | 0.421 |
| Cyp2c19-inh | 0.943 |
| Cyp2c19-sub | 0.441 |
| Cl | 2.687 |
| T12 | 0.073 |
| H-ht | 0.699 |
| Dili | 0.921 |
| Roa | 0.254 |
| Fdamdd | 0.922 |
| Skinsen | 0.225 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.45 |
| Bcf | 1.449 |
| Igc50 | 3.539 |
| Lc50 | 4.257 |
| Lc50dm | 5.7 |
| Nr-ar | 0.024 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.805 |
| Nr-aromatase | 0.972 |
| Nr-er | 0.325 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.943 |
| Sr-are | 0.763 |
| Sr-atad5 | 0.021 |
| Sr-hse | 0.279 |
| Sr-mmp | 0.748 |
| Sr-p53 | 0.916 |
| Vol | 381.367 |
| Dense | 1.007 |
| Flex | 0.217 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.729 |
| Synth | 2.541 |
| Fsp3 | 0.333 |
| Mce-18 | 53.429 |
| Natural product-likeness | -1.879 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |