| General Information | |
|---|---|
| ZINC ID | ZINC000014975690 |
| Molecular Weight (Da) | 418 |
| SMILES | Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1 |
| Molecular Formula | C20Cl2N5O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.829 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 4.769 |
| Activity (Ki) in nM | 19.953 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.962 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.5 |
| Xlogp3 | 4.93 |
| Wlogp | 4.03 |
| Mlogp | 4.08 |
| Silicos-it log p | 2.9 |
| Consensus log p | 3.89 |
| Esol log s | -5.63 |
| Esol solubility (mg/ml) | 0.000975 |
| Esol solubility (mol/l) | 0.00000233 |
| Esol class | Moderately |
| Ali log s | -5.82 |
| Ali solubility (mg/ml) | 0.000627 |
| Ali solubility (mol/l) | 0.0000015 |
| Ali class | Moderately |
| Silicos-it logsw | -6.08 |
| Silicos-it solubility (mg/ml) | 0.000349 |
| Silicos-it solubility (mol/l) | 0.00000083 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.35 |
| 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 | 3.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.794 |
| Logd | 3.794 |
| Logp | 3.924 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 1.77E-05 |
| Ppb | 0.9846 |
| Vdss | 0.881 |
| Fu | 0.0201 |
| Cyp1a2-inh | 0.394 |
| Cyp1a2-sub | 0.794 |
| Cyp2c19-inh | 0.863 |
| Cyp2c19-sub | 0.811 |
| Cl | 3.941 |
| T12 | 0.14 |
| H-ht | 0.572 |
| Dili | 0.965 |
| Roa | 0.338 |
| Fdamdd | 0.745 |
| Skinsen | 0.208 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.593 |
| Bcf | 1.641 |
| Igc50 | 3.504 |
| Lc50 | 4.737 |
| Lc50dm | 4.347 |
| Nr-ar | 0.024 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.955 |
| Nr-aromatase | 0.969 |
| Nr-er | 0.766 |
| Nr-er-lbd | 0.026 |
| Nr-ppar-gamma | 0.564 |
| Sr-are | 0.891 |
| Sr-atad5 | 0.395 |
| Sr-hse | 0.594 |
| Sr-mmp | 0.894 |
| Sr-p53 | 0.93 |
| Vol | 393.355 |
| Dense | 1.06 |
| 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 | 0.683 |
| Synth | 2.707 |
| Fsp3 | 0.3 |
| Mce-18 | 52.462 |
| Natural product-likeness | -1.913 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |