| General Information | |
|---|---|
| ZINC ID | ZINC000035880681 |
| Molecular Weight (Da) | 484 |
| SMILES | Cc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1 |
| Molecular Formula | C21Cl3N4O1S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.334 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 7.075 |
| Activity (Ki) in nM | 2137.962 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.94356805 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.9 |
| Xlogp3 | 6.9 |
| Wlogp | 6.01 |
| Mlogp | 4.91 |
| Silicos-it log p | 5.93 |
| Consensus log p | 5.53 |
| Esol log s | -7.25 |
| Esol solubility (mg/ml) | 0.0000271 |
| Esol solubility (mol/l) | 0.00000005 |
| Esol class | Poorly sol |
| Ali log s | -8.36 |
| Ali solubility (mg/ml) | 0.00000212 |
| Ali solubility (mol/l) | 4.39E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.79 |
| Silicos-it solubility (mg/ml) | 0.00000781 |
| Silicos-it solubility (mol/l) | 1.61E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.35 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.401 |
| Logd | 4.822 |
| Logp | 5.826 |
| F (20%) | 0.002 |
| F (30%) | 0.071 |
| Mdck | 4.68E-06 |
| Ppb | 1.0029 |
| Vdss | 1.447 |
| Fu | 0.0165 |
| Cyp1a2-inh | 0.185 |
| Cyp1a2-sub | 0.871 |
| Cyp2c19-inh | 0.902 |
| Cyp2c19-sub | 0.831 |
| Cl | 6.043 |
| T12 | 0.011 |
| H-ht | 0.942 |
| Dili | 0.96 |
| Roa | 0.605 |
| Fdamdd | 0.204 |
| Skinsen | 0.071 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.837 |
| Bcf | 2.082 |
| Igc50 | 4.986 |
| Lc50 | 6.325 |
| Lc50dm | 5.786 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.044 |
| Nr-ahr | 0.962 |
| Nr-aromatase | 0.945 |
| Nr-er | 0.888 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.872 |
| Sr-are | 0.939 |
| Sr-atad5 | 0.785 |
| Sr-hse | 0.746 |
| Sr-mmp | 0.962 |
| Sr-p53 | 0.972 |
| Vol | 433.374 |
| Dense | 1.112 |
| Flex | 0.208 |
| 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 | 0.468 |
| Synth | 2.676 |
| Fsp3 | 0.333 |
| Mce-18 | 55.857 |
| Natural product-likeness | -1.616 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |