| General Information | |
|---|---|
| ZINC ID | ZINC000103211885 |
| Molecular Weight (Da) | 364 |
| SMILES | N#CCn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1 |
| Molecular Formula | C16Cl3N4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 93.935 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 23 |
| LogP | 5.448 |
| Activity (Ki) in nM | 234.423 |
| Polar Surface Area (PSA) | 54.5 |
| 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 | 1.05755901 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.06 |
| Ilogp | 2.97 |
| Xlogp3 | 5.34 |
| Wlogp | 5.1 |
| Mlogp | 2.85 |
| Silicos-it log p | 4.72 |
| Consensus log p | 4.2 |
| Esol log s | -5.81 |
| Esol solubility (mg/ml) | 0.000566 |
| Esol solubility (mol/l) | 0.00000156 |
| Esol class | Moderately |
| Ali log s | -6.24 |
| Ali solubility (mg/ml) | 0.000211 |
| Ali solubility (mol/l) | 0.00000057 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.36 |
| Silicos-it solubility (mg/ml) | 0.0000158 |
| Silicos-it solubility (mol/l) | 4.36E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.73 |
| Lipinski number of violations | 0 |
| 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 | 3.02 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.453 |
| Logd | 3.957 |
| Logp | 4.855 |
| F (20%) | 0.003 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 99.49% |
| Vdss | 1.083 |
| Fu | 1.47% |
| Cyp1a2-inh | 0.944 |
| Cyp1a2-sub | 0.17 |
| Cyp2c19-inh | 0.927 |
| Cyp2c19-sub | 0.062 |
| Cl | 10.851 |
| T12 | 0.018 |
| H-ht | 0.083 |
| Dili | 0.989 |
| Roa | 0.361 |
| Fdamdd | 0.639 |
| Skinsen | 0.036 |
| Ec | 0.004 |
| Ei | 0.252 |
| Respiratory | 0.175 |
| Bcf | 3.761 |
| Igc50 | 4.824 |
| Lc50 | 6.984 |
| Lc50dm | 5.543 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.471 |
| Nr-ahr | 0.283 |
| Nr-aromatase | 0.513 |
| Nr-er | 0.527 |
| Nr-er-lbd | 0.034 |
| Nr-ppar-gamma | 0.445 |
| Sr-are | 0.844 |
| Sr-atad5 | 0.245 |
| Sr-hse | 0.02 |
| Sr-mmp | 0.681 |
| Sr-p53 | 0.898 |
| Vol | 322.879 |
| Dense | 1.121 |
| Flex | 0.167 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.651 |
| Synth | 2.479 |
| Fsp3 | 0.062 |
| Mce-18 | 17 |
| Natural product-likeness | -1.283 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |