| General Information | |
|---|---|
| ZINC ID | ZINC000087672112 |
| Molecular Weight (Da) | 477 |
| SMILES | CCNC1(C(N)=O)CN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccnc(Cl)c3)n2)C1 |
| Molecular Formula | C22Cl1F3N6O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.94 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 3.486 |
| Activity (Ki) in nM | 1.2023 |
| Polar Surface Area (PSA) | 97.03 |
| 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 | 1.019 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.27 |
| Ilogp | 2.99 |
| Xlogp3 | 2.85 |
| Wlogp | 4.3 |
| Mlogp | 1.58 |
| Silicos-it log p | 4.04 |
| Consensus log p | 3.15 |
| Esol log s | -4.53 |
| Esol solubility (mg/ml) | 0.014 |
| Esol solubility (mol/l) | 0.0000293 |
| Esol class | Moderately |
| Ali log s | -4.55 |
| Ali solubility (mg/ml) | 0.0136 |
| Ali solubility (mol/l) | 0.0000284 |
| Ali class | Moderately |
| Silicos-it logsw | -8.25 |
| Silicos-it solubility (mg/ml) | 0.00000267 |
| Silicos-it solubility (mol/l) | 5.60E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.19 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.011 |
| Logd | 3.284 |
| Logp | 3.6 |
| F (20%) | 0 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 84.43% |
| Vdss | 3.433 |
| Fu | 12.11% |
| Cyp1a2-inh | 0.696 |
| Cyp1a2-sub | 0.393 |
| Cyp2c19-inh | 0.269 |
| Cyp2c19-sub | 0.201 |
| Cl | 7.147 |
| T12 | 0.026 |
| H-ht | 0.97 |
| Dili | 0.952 |
| Roa | 0.902 |
| Fdamdd | 0.952 |
| Skinsen | 0.169 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.968 |
| Bcf | 1.612 |
| Igc50 | 3.512 |
| Lc50 | 5.495 |
| Lc50dm | 5.906 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.091 |
| Nr-ahr | 0.75 |
| Nr-aromatase | 0.237 |
| Nr-er | 0.274 |
| Nr-er-lbd | 0.041 |
| Nr-ppar-gamma | 0.266 |
| Sr-are | 0.823 |
| Sr-atad5 | 0.525 |
| Sr-hse | 0.044 |
| Sr-mmp | 0.421 |
| Sr-p53 | 0.92 |
| Vol | 436.662 |
| Dense | 1.09 |
| Flex | 0.304 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.528 |
| Synth | 2.967 |
| Fsp3 | 0.273 |
| Mce-18 | 59.786 |
| Natural product-likeness | -1.091 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |