| General Information | |
|---|---|
| ZINC ID | ZINC000040973618 |
| Molecular Weight (Da) | 495 |
| SMILES | Cc1c(C2=NC(=O)C(C)(C)N2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C(F)(F)F)cc1 |
| Molecular Formula | C23Cl2F3N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.954 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 33 |
| LogP | 7.184 |
| Activity (Ki) in nM | 3981.072 |
| Polar Surface Area (PSA) | 50.49 |
| 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 | 0.99 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.98 |
| Xlogp3 | 6.1 |
| Wlogp | 6.56 |
| Mlogp | 4.64 |
| Silicos-it log p | 6.63 |
| Consensus log p | 5.58 |
| Esol log s | -6.87 |
| Esol solubility (mg/ml) | 0.0000666 |
| Esol solubility (mol/l) | 0.00000013 |
| Esol class | Poorly sol |
| Ali log s | -6.94 |
| Ali solubility (mg/ml) | 0.0000567 |
| Ali solubility (mol/l) | 0.00000011 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.02 |
| Silicos-it solubility (mg/ml) | 0.00000047 |
| Silicos-it solubility (mol/l) | 9.64E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.99 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.75 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.813 |
| Logd | 4.643 |
| Logp | 5.456 |
| F (20%) | 0.004 |
| F (30%) | 0.017 |
| Mdck | 1.40E-05 |
| Ppb | 0.9792 |
| Vdss | 2.112 |
| Fu | 0.0264 |
| Cyp1a2-inh | 0.17 |
| Cyp1a2-sub | 0.951 |
| Cyp2c19-inh | 0.874 |
| Cyp2c19-sub | 0.923 |
| Cl | 3.452 |
| T12 | 0.03 |
| H-ht | 0.617 |
| Dili | 0.954 |
| Roa | 0.711 |
| Fdamdd | 0.909 |
| Skinsen | 0.017 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.816 |
| Bcf | 2.739 |
| Igc50 | 4.951 |
| Lc50 | 6.905 |
| Lc50dm | 6.502 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.505 |
| Nr-aromatase | 0.952 |
| Nr-er | 0.815 |
| Nr-er-lbd | 0.453 |
| Nr-ppar-gamma | 0.184 |
| Sr-are | 0.877 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.024 |
| Sr-mmp | 0.907 |
| Sr-p53 | 0.919 |
| Vol | 447.176 |
| Dense | 1.105 |
| Flex | 0.174 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 1 |
| Qed | 0.437 |
| Synth | 2.903 |
| Fsp3 | 0.261 |
| Mce-18 | 62.069 |
| Natural product-likeness | -1.097 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Accepted |