| General Information | |
|---|---|
| ZINC ID | ZINC000040878058 |
| Molecular Weight (Da) | 409 |
| SMILES | CC(C)c1nc(N)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1 |
| Molecular Formula | C22Cl2N4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.223 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 6.372 |
| Activity (Ki) in nM | 190.546 |
| Polar Surface Area (PSA) | 64.69 |
| 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 | 1.00934958 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.14 |
| Ilogp | 3.62 |
| Xlogp3 | 6.16 |
| Wlogp | 6.38 |
| Mlogp | 4.34 |
| Silicos-it log p | 6.04 |
| Consensus log p | 5.31 |
| Esol log s | -6.64 |
| Esol solubility (mg/ml) | 0.0000933 |
| Esol solubility (mol/l) | 0.00000022 |
| Esol class | Poorly sol |
| Ali log s | -7.3 |
| Ali solubility (mg/ml) | 0.0000204 |
| Ali solubility (mol/l) | 4.99E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.6 |
| Silicos-it solubility (mg/ml) | 0.0000001 |
| Silicos-it solubility (mol/l) | 2.52E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.42 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.19 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.301 |
| Logd | 4.48 |
| Logp | 5.412 |
| F (20%) | 0.837 |
| F (30%) | 0.095 |
| Mdck | - |
| Ppb | 98.65% |
| Vdss | 1.55 |
| Fu | 0.86% |
| Cyp1a2-inh | 0.95 |
| Cyp1a2-sub | 0.791 |
| Cyp2c19-inh | 0.7 |
| Cyp2c19-sub | 0.058 |
| Cl | 3.559 |
| T12 | 0.144 |
| H-ht | 0.944 |
| Dili | 0.958 |
| Roa | 0.802 |
| Fdamdd | 0.814 |
| Skinsen | 0.018 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.524 |
| Bcf | 3.794 |
| Igc50 | 5.006 |
| Lc50 | 7.118 |
| Lc50dm | 6.357 |
| Nr-ar | 0.06 |
| Nr-ar-lbd | 0.309 |
| Nr-ahr | 0.963 |
| Nr-aromatase | 0.928 |
| Nr-er | 0.551 |
| Nr-er-lbd | 0.849 |
| Nr-ppar-gamma | 0.674 |
| Sr-are | 0.944 |
| Sr-atad5 | 0.775 |
| Sr-hse | 0.886 |
| Sr-mmp | 0.927 |
| Sr-p53 | 0.973 |
| Vol | 400.25 |
| Dense | 1.02 |
| Flex | 0.125 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.423 |
| Synth | 2.694 |
| Fsp3 | 0.136 |
| Mce-18 | 23 |
| Natural product-likeness | -0.742 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |