| General Information | |
|---|---|
| ZINC ID | ZINC000014975719 |
| Molecular Weight (Da) | 413 |
| SMILES | Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C |
| Molecular Formula | C22F2N5O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.451 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 4.416 |
| Activity (Ki) in nM | 3981.072 |
| Polar Surface Area (PSA) | 55.09 |
| 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 | 0.83704835 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.36 |
| Ilogp | 3.52 |
| Xlogp3 | 4.68 |
| Wlogp | 4.46 |
| Mlogp | 4.29 |
| Silicos-it log p | 3.5 |
| Consensus log p | 4.09 |
| Esol log s | -5.42 |
| Esol solubility (mg/ml) | 0.00158 |
| Esol solubility (mol/l) | 0.00000383 |
| Esol class | Moderately |
| Ali log s | -5.56 |
| Ali solubility (mg/ml) | 0.00113 |
| Ali solubility (mol/l) | 0.00000273 |
| Ali class | Moderately |
| Silicos-it logsw | -6.18 |
| Silicos-it solubility (mg/ml) | 0.000271 |
| Silicos-it solubility (mol/l) | 0.00000065 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.5 |
| Lipinski number of violations | 1 |
| 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 | 3.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.644 |
| Logd | 2.729 |
| Logp | 3.227 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | 2.39E-05 |
| Ppb | 0.9515 |
| Vdss | 0.883 |
| Fu | 0.0436 |
| Cyp1a2-inh | 0.047 |
| Cyp1a2-sub | 0.663 |
| Cyp2c19-inh | 0.505 |
| Cyp2c19-sub | 0.925 |
| Cl | 6.877 |
| T12 | 0.203 |
| H-ht | 0.917 |
| Dili | 0.909 |
| Roa | 0.883 |
| Fdamdd | 0.919 |
| Skinsen | 0.067 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.706 |
| Bcf | 1.462 |
| Igc50 | 3.551 |
| Lc50 | 4.686 |
| Lc50dm | 6.65 |
| Nr-ar | 0.093 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.704 |
| Nr-aromatase | 0.942 |
| Nr-er | 0.496 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.355 |
| Sr-are | 0.79 |
| Sr-atad5 | 0.023 |
| Sr-hse | 0.027 |
| Sr-mmp | 0.367 |
| Sr-p53 | 0.573 |
| Vol | 409.66 |
| Dense | 1.009 |
| Flex | 0.217 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.704 |
| Synth | 2.777 |
| Fsp3 | 0.364 |
| Mce-18 | 56 |
| Natural product-likeness | -1.718 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |