| General Information | |
|---|---|
| ZINC ID | ZINC000072105244 |
| Molecular Weight (Da) | 487 |
| SMILES | Cc1c(C(=O)Nc2ccc(C)[n+](C)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C24Cl3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.027 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 32 |
| LogP | 6.748 |
| Activity (Ki) in nM | 2290.868 |
| Polar Surface Area (PSA) | 50.8 |
| 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 | 1.38975536 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.12 |
| Ilogp | 1.38 |
| Xlogp3 | 6.43 |
| Wlogp | 6 |
| Mlogp | 4.73 |
| Silicos-it log p | 5.75 |
| Consensus log p | 4.86 |
| Esol log s | -7.11 |
| Esol solubility (mg/ml) | 0.0000377 |
| Esol solubility (mol/l) | 7.75E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.29 |
| Ali solubility (mg/ml) | 0.0000249 |
| Ali solubility (mol/l) | 5.12E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.61 |
| Silicos-it solubility (mg/ml) | 0.00000011 |
| Silicos-it solubility (mol/l) | 2.44E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.7 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.576 |
| Logd | 3.718 |
| Logp | 6.113 |
| F (20%) | 0.005 |
| F (30%) | 0.161 |
| Mdck | 9.17E-06 |
| Ppb | 0.9796 |
| Vdss | 1.18 |
| Fu | 0.0225 |
| Cyp1a2-inh | 0.173 |
| Cyp1a2-sub | 0.955 |
| Cyp2c19-inh | 0.786 |
| Cyp2c19-sub | 0.798 |
| Cl | 4.736 |
| T12 | 0.177 |
| H-ht | 0.328 |
| Dili | 0.957 |
| Roa | 0.284 |
| Fdamdd | 0.818 |
| Skinsen | 0.048 |
| Ec | 0.003 |
| Ei | 0.027 |
| Respiratory | 0.06 |
| Bcf | 3.795 |
| Igc50 | 5.144 |
| Lc50 | 6.542 |
| Lc50dm | 6.36 |
| Nr-ar | 0.027 |
| Nr-ar-lbd | 0.081 |
| Nr-ahr | 0.927 |
| Nr-aromatase | 0.941 |
| Nr-er | 0.88 |
| Nr-er-lbd | 0.789 |
| Nr-ppar-gamma | 0.715 |
| Sr-are | 0.953 |
| Sr-atad5 | 0.503 |
| Sr-hse | 0.587 |
| Sr-mmp | 0.978 |
| Sr-p53 | 0.966 |
| Vol | 457.525 |
| Dense | 1.06 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.35 |
| Synth | 2.677 |
| Fsp3 | 0.125 |
| Mce-18 | 25 |
| Natural product-likeness | -1.247 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |