| General Information | |
|---|---|
| ZINC ID | ZINC000014975695 |
| Molecular Weight (Da) | 417 |
| SMILES | Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1 |
| Molecular Formula | C21Cl2N4O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.106 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 5.594 |
| Activity (Ki) in nM | 1.698 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.083 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.83 |
| Xlogp3 | 5.67 |
| Wlogp | 5.34 |
| Mlogp | 4.29 |
| Silicos-it log p | 4.01 |
| Consensus log p | 4.63 |
| Esol log s | -6.09 |
| Esol solubility (mg/ml) | 0.000337 |
| Esol solubility (mol/l) | 0.0000008 |
| Esol class | Poorly sol |
| Ali log s | -6.52 |
| Ali solubility (mg/ml) | 0.000125 |
| Ali solubility (mol/l) | 0.00000029 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.79 |
| Silicos-it solubility (mg/ml) | 0.0000674 |
| Silicos-it solubility (mol/l) | 0.00000016 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.82 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.269 |
| Logd | 4.18 |
| Logp | 5.499 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 1.68E-05 |
| Ppb | 0.9866 |
| Vdss | 1.285 |
| Fu | 0.0218 |
| Cyp1a2-inh | 0.703 |
| Cyp1a2-sub | 0.385 |
| Cyp2c19-inh | 0.907 |
| Cyp2c19-sub | 0.283 |
| Cl | 1.802 |
| T12 | 0.072 |
| H-ht | 0.367 |
| Dili | 0.945 |
| Roa | 0.255 |
| Fdamdd | 0.885 |
| Skinsen | 0.266 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.268 |
| Bcf | 1.775 |
| Igc50 | 4.363 |
| Lc50 | 5.205 |
| Lc50dm | 4.822 |
| Nr-ar | 0.034 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.923 |
| Nr-aromatase | 0.973 |
| Nr-er | 0.788 |
| Nr-er-lbd | 0.026 |
| Nr-ppar-gamma | 0.85 |
| Sr-are | 0.896 |
| Sr-atad5 | 0.528 |
| Sr-hse | 0.524 |
| Sr-mmp | 0.912 |
| Sr-p53 | 0.948 |
| Vol | 399.654 |
| Dense | 1.041 |
| 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 | 0.623 |
| Synth | 2.516 |
| Fsp3 | 0.333 |
| Mce-18 | 53.429 |
| Natural product-likeness | -1.886 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |