| General Information | |
|---|---|
| ZINC ID | ZINC000103210301 |
| Molecular Weight (Da) | 397 |
| SMILES | COC(=O)Cn1nnc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C17Cl3N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.367 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 5.424 |
| Activity (Ki) in nM | 245.471 |
| Polar Surface Area (PSA) | 57.01 |
| 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 | 1.03902435 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.12 |
| Ilogp | 3.31 |
| Xlogp3 | 4.92 |
| Wlogp | 4.75 |
| Mlogp | 3.88 |
| Silicos-it log p | 4.66 |
| Consensus log p | 4.3 |
| Esol log s | -5.57 |
| Esol solubility (mg/ml) | 0.00106 |
| Esol solubility (mol/l) | 0.00000268 |
| Esol class | Moderately |
| Ali log s | -5.85 |
| Ali solubility (mg/ml) | 0.000555 |
| Ali solubility (mol/l) | 0.0000014 |
| Ali class | Moderately |
| Silicos-it logsw | -7.33 |
| Silicos-it solubility (mg/ml) | 0.0000187 |
| Silicos-it solubility (mol/l) | 4.72E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.23 |
| 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 | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.829 |
| Logd | 4.025 |
| Logp | 4.549 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 98.79% |
| Vdss | 0.453 |
| Fu | 1.95% |
| Cyp1a2-inh | 0.962 |
| Cyp1a2-sub | 0.682 |
| Cyp2c19-inh | 0.955 |
| Cyp2c19-sub | 0.082 |
| Cl | 9.402 |
| T12 | 0.045 |
| H-ht | 0.15 |
| Dili | 0.981 |
| Roa | 0.365 |
| Fdamdd | 0.309 |
| Skinsen | 0.042 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.086 |
| Bcf | 3.058 |
| Igc50 | 4.914 |
| Lc50 | 6.551 |
| Lc50dm | 5.755 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.048 |
| Nr-ahr | 0.052 |
| Nr-aromatase | 0.587 |
| Nr-er | 0.272 |
| Nr-er-lbd | 0.091 |
| Nr-ppar-gamma | 0.628 |
| Sr-are | 0.491 |
| Sr-atad5 | 0.019 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.402 |
| Sr-p53 | 0.292 |
| Vol | 349.395 |
| Dense | 1.131 |
| Flex | 0.278 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.597 |
| Synth | 2.28 |
| Fsp3 | 0.118 |
| Mce-18 | 18 |
| Natural product-likeness | -1.507 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |