| General Information | |
|---|---|
| ZINC ID | ZINC000036294661 |
| Molecular Weight (Da) | 527 |
| SMILES | O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)n1 |
| Molecular Formula | C26Cl3N5O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 142.495 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 35 |
| LogP | 5.853 |
| Activity (Ki) in nM | 28.8403 |
| Polar Surface Area (PSA) | 63.05 |
| 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 | 1.143 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.19 |
| Ilogp | 4.68 |
| Xlogp3 | 6.55 |
| Wlogp | 5.37 |
| Mlogp | 4.71 |
| Silicos-it log p | 5.26 |
| Consensus log p | 5.32 |
| Esol log s | -7.26 |
| Esol solubility (mg/ml) | 0.0000291 |
| Esol solubility (mol/l) | 5.53E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.67 |
| Ali solubility (mg/ml) | 0.0000112 |
| Ali solubility (mol/l) | 2.13E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.85 |
| Silicos-it solubility (mg/ml) | 7.49E-08 |
| Silicos-it solubility (mol/l) | 1.42E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.86 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.703 |
| Logd | 3.916 |
| Logp | 5.595 |
| F (20%) | 0.002 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 98.60% |
| Vdss | 1.67 |
| Fu | 1.80% |
| Cyp1a2-inh | 0.595 |
| Cyp1a2-sub | 0.614 |
| Cyp2c19-inh | 0.9 |
| Cyp2c19-sub | 0.068 |
| Cl | 2.134 |
| T12 | 0.01 |
| H-ht | 0.582 |
| Dili | 0.957 |
| Roa | 0.524 |
| Fdamdd | 0.914 |
| Skinsen | 0.06 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.767 |
| Bcf | 1.647 |
| Igc50 | 4.523 |
| Lc50 | 5.516 |
| Lc50dm | 5.208 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.909 |
| Nr-aromatase | 0.887 |
| Nr-er | 0.688 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.468 |
| Sr-are | 0.947 |
| Sr-atad5 | 0.63 |
| Sr-hse | 0.267 |
| Sr-mmp | 0.746 |
| Sr-p53 | 0.935 |
| Vol | 493.24 |
| Dense | 1.065 |
| Flex | 0.241 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.34 |
| Synth | 2.783 |
| Fsp3 | 0.192 |
| Mce-18 | 87.968 |
| Natural product-likeness | -1.905 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |