| General Information | |
|---|---|
| ZINC ID | ZINC000040379227 |
| Molecular Weight (Da) | 456 |
| SMILES | Cc1c(C(=O)NN2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1 |
| Molecular Formula | C19Cl3N4O1S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.132 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 6.163 |
| Activity (Ki) in nM | 1000 |
| 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 | 0.85565966 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.26 |
| Ilogp | 4.17 |
| Xlogp3 | 6.18 |
| Wlogp | 5.23 |
| Mlogp | 4.49 |
| Silicos-it log p | 5.47 |
| Consensus log p | 5.11 |
| Esol log s | -6.65 |
| Esol solubility (mg/ml) | 0.000102 |
| Esol solubility (mol/l) | 0.00000022 |
| Esol class | Poorly sol |
| Ali log s | -7.61 |
| Ali solubility (mg/ml) | 0.0000112 |
| Ali solubility (mol/l) | 2.45E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.26 |
| Silicos-it solubility (mg/ml) | 0.0000248 |
| Silicos-it solubility (mol/l) | 5.45E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.69 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.904 |
| Logd | 4.495 |
| Logp | 4.963 |
| F (20%) | 0.002 |
| F (30%) | 0.04 |
| Mdck | - |
| Ppb | 100.01% |
| Vdss | 1.318 |
| Fu | 1.52% |
| Cyp1a2-inh | 0.231 |
| Cyp1a2-sub | 0.876 |
| Cyp2c19-inh | 0.886 |
| Cyp2c19-sub | 0.843 |
| Cl | 6.315 |
| T12 | 0.018 |
| H-ht | 0.946 |
| Dili | 0.962 |
| Roa | 0.624 |
| Fdamdd | 0.22 |
| Skinsen | 0.063 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.878 |
| Bcf | 2.33 |
| Igc50 | 4.605 |
| Lc50 | 6.12 |
| Lc50dm | 5.623 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.067 |
| Nr-ahr | 0.967 |
| Nr-aromatase | 0.936 |
| Nr-er | 0.879 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.836 |
| Sr-are | 0.937 |
| Sr-atad5 | 0.833 |
| Sr-hse | 0.741 |
| Sr-mmp | 0.957 |
| Sr-p53 | 0.972 |
| Vol | 398.782 |
| Dense | 1.139 |
| Flex | 0.227 |
| 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 | 0.556 |
| Synth | 2.673 |
| Fsp3 | 0.263 |
| Mce-18 | 53.667 |
| Natural product-likeness | -1.719 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |