| General Information | |
|---|---|
| ZINC ID | ZINC000040861743 |
| Molecular Weight (Da) | 514 |
| SMILES | Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)s1 |
| Molecular Formula | C20Br1Cl2N4O1S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.332 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 6.728 |
| Activity (Ki) in nM | 891.251 |
| 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 | 0.909 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.29 |
| Xlogp3 | 6.6 |
| Wlogp | 5.73 |
| Mlogp | 4.81 |
| Silicos-it log p | 5.74 |
| Consensus log p | 5.43 |
| Esol log s | -7.26 |
| Esol solubility (mg/ml) | 0.000028 |
| Esol solubility (mol/l) | 5.44E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.05 |
| Ali solubility (mg/ml) | 0.00000462 |
| Ali solubility (mol/l) | 8.99E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.71 |
| Silicos-it solubility (mg/ml) | 0.00000991 |
| Silicos-it solubility (mol/l) | 1.93E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.75 |
| 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 | 3.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.267 |
| Logd | 4.679 |
| Logp | 5.509 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | 5.19E-06 |
| Ppb | 1.0026 |
| Vdss | 1.116 |
| Fu | 0.024 |
| Cyp1a2-inh | 0.208 |
| Cyp1a2-sub | 0.837 |
| Cyp2c19-inh | 0.913 |
| Cyp2c19-sub | 0.834 |
| Cl | 4.132 |
| T12 | 0.012 |
| H-ht | 0.919 |
| Dili | 0.964 |
| Roa | 0.637 |
| Fdamdd | 0.233 |
| Skinsen | 0.08 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.767 |
| Bcf | 2.225 |
| Igc50 | 4.913 |
| Lc50 | 6.278 |
| Lc50dm | 5.952 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.059 |
| Nr-ahr | 0.97 |
| Nr-aromatase | 0.933 |
| Nr-er | 0.862 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.778 |
| Sr-are | 0.923 |
| Sr-atad5 | 0.84 |
| Sr-hse | 0.77 |
| Sr-mmp | 0.964 |
| Sr-p53 | 0.969 |
| Vol | 420.151 |
| Dense | 1.219 |
| Flex | 0.217 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.457 |
| Synth | 2.704 |
| Fsp3 | 0.3 |
| Mce-18 | 54.846 |
| Natural product-likeness | -1.719 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |