| General Information | |
|---|---|
| ZINC ID | ZINC000042835673 |
| Molecular Weight (Da) | 528 |
| SMILES | CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)s1 |
| Molecular Formula | C21Br1Cl2N4O1S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.933 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 7.184 |
| Activity (Ki) in nM | 512.861 |
| Polar Surface Area (PSA) | 78.4 |
| 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 | 0.89139473 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.55 |
| Xlogp3 | 7.03 |
| Wlogp | 5.98 |
| Mlogp | 5.02 |
| Silicos-it log p | 6.12 |
| Consensus log p | 5.74 |
| Esol log s | -7.54 |
| Esol solubility (mg/ml) | 0.0000151 |
| Esol solubility (mol/l) | 2.86E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.49 |
| Ali solubility (mg/ml) | 0.0000017 |
| Ali solubility (mol/l) | 3.22E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.1 |
| Silicos-it solubility (mg/ml) | 0.00000417 |
| Silicos-it solubility (mol/l) | 7.89E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.53 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.79 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.444 |
| Logd | 4.901 |
| Logp | 5.845 |
| F (20%) | 0.002 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 100.24% |
| Vdss | 1.297 |
| Fu | 2.40% |
| Cyp1a2-inh | 0.252 |
| Cyp1a2-sub | 0.83 |
| Cyp2c19-inh | 0.914 |
| Cyp2c19-sub | 0.785 |
| Cl | 3.887 |
| T12 | 0.009 |
| H-ht | 0.94 |
| Dili | 0.962 |
| Roa | 0.675 |
| Fdamdd | 0.228 |
| Skinsen | 0.082 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.664 |
| Bcf | 1.651 |
| Igc50 | 4.919 |
| Lc50 | 6.363 |
| Lc50dm | 5.698 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.036 |
| Nr-ahr | 0.953 |
| Nr-aromatase | 0.943 |
| Nr-er | 0.818 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.832 |
| Sr-are | 0.911 |
| Sr-atad5 | 0.708 |
| Sr-hse | 0.799 |
| Sr-mmp | 0.967 |
| Sr-p53 | 0.971 |
| Vol | 437.447 |
| Dense | 1.202 |
| Flex | 0.261 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.419 |
| Synth | 2.782 |
| Fsp3 | 0.333 |
| Mce-18 | 54.214 |
| Natural product-likeness | -1.682 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |