| General Information | |
|---|---|
| ZINC ID | ZINC000040394986 |
| Molecular Weight (Da) | 451 |
| SMILES | CN(C)c1nc(C(C)(C)C)nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12 |
| Molecular Formula | C25Cl2N4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.294 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 7.697 |
| Activity (Ki) in nM | 1819.701 |
| Polar Surface Area (PSA) | 41.91 |
| 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 | 1.222 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.24 |
| Ilogp | 4.58 |
| Xlogp3 | 7.51 |
| Wlogp | 7.03 |
| Mlogp | 5.09 |
| Silicos-it log p | 6.69 |
| Consensus log p | 6.18 |
| Esol log s | -7.63 |
| Esol solubility (mg/ml) | 0.0000106 |
| Esol solubility (mol/l) | 2.34E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.22 |
| Ali solubility (mg/ml) | 0.00000269 |
| Ali solubility (mol/l) | 5.96E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.42 |
| Silicos-it solubility (mg/ml) | 1.73E-08 |
| Silicos-it solubility (mol/l) | 3.83E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.72 |
| 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 | 3.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.787 |
| Logd | 4.75 |
| Logp | 6.777 |
| F (20%) | 0.017 |
| F (30%) | 0.033 |
| Mdck | 1.24E-05 |
| Ppb | 0.9838 |
| Vdss | 0.733 |
| Fu | 0.0096 |
| Cyp1a2-inh | 0.676 |
| Cyp1a2-sub | 0.787 |
| Cyp2c19-inh | 0.74 |
| Cyp2c19-sub | 0.065 |
| Cl | 4.449 |
| T12 | 0.035 |
| H-ht | 0.429 |
| Dili | 0.956 |
| Roa | 0.305 |
| Fdamdd | 0.194 |
| Skinsen | 0.03 |
| Ec | 0.003 |
| Ei | 0.064 |
| Respiratory | 0.322 |
| Bcf | 3.744 |
| Igc50 | 5.199 |
| Lc50 | 7.214 |
| Lc50dm | 6.634 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.753 |
| Nr-ahr | 0.857 |
| Nr-aromatase | 0.86 |
| Nr-er | 0.614 |
| Nr-er-lbd | 0.859 |
| Nr-ppar-gamma | 0.897 |
| Sr-are | 0.894 |
| Sr-atad5 | 0.23 |
| Sr-hse | 0.83 |
| Sr-mmp | 0.94 |
| Sr-p53 | 0.964 |
| Vol | 452.138 |
| Dense | 0.996 |
| Flex | 0.174 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 5 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.335 |
| Synth | 2.574 |
| Fsp3 | 0.24 |
| Mce-18 | 26 |
| Natural product-likeness | -1.005 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |