| General Information | |
|---|---|
| ZINC ID | ZINC000013611882 |
| Molecular Weight (Da) | 449 |
| SMILES | Cc1c(C(=O)NC2CCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1 |
| Molecular Formula | C22Cl3N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.197 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 6.557 |
| Activity (Ki) in nM | 354.813 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 1.049 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 4.49 |
| Xlogp3 | 6.5 |
| Wlogp | 6.48 |
| Mlogp | 4.96 |
| Silicos-it log p | 5.95 |
| Consensus log p | 5.68 |
| Esol log s | -6.82 |
| Esol solubility (mg/ml) | 0.0000677 |
| Esol solubility (mol/l) | 0.00000015 |
| Esol class | Poorly sol |
| Ali log s | -7.28 |
| Ali solubility (mg/ml) | 0.0000235 |
| Ali solubility (mol/l) | 5.23E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.71 |
| Silicos-it solubility (mg/ml) | 0.00000086 |
| Silicos-it solubility (mol/l) | 1.94E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.42 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.062 |
| Logd | 4.425 |
| Logp | 6.147 |
| F (20%) | 0.001 |
| F (30%) | 0.033 |
| Mdck | 5.37E-06 |
| Ppb | 0.9918 |
| Vdss | 0.909 |
| Fu | 0.0154 |
| Cyp1a2-inh | 0.727 |
| Cyp1a2-sub | 0.499 |
| Cyp2c19-inh | 0.878 |
| Cyp2c19-sub | 0.168 |
| Cl | 1.696 |
| T12 | 0.027 |
| H-ht | 0.41 |
| Dili | 0.831 |
| Roa | 0.633 |
| Fdamdd | 0.946 |
| Skinsen | 0.041 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.295 |
| Bcf | 2.698 |
| Igc50 | 5.01 |
| Lc50 | 5.827 |
| Lc50dm | 6.342 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.734 |
| Nr-aromatase | 0.865 |
| Nr-er | 0.626 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.482 |
| Sr-are | 0.909 |
| Sr-atad5 | 0.538 |
| Sr-hse | 0.409 |
| Sr-mmp | 0.866 |
| Sr-p53 | 0.914 |
| Vol | 418.528 |
| Dense | 1.068 |
| Flex | 0.217 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.496 |
| Synth | 2.263 |
| Fsp3 | 0.273 |
| Mce-18 | 54.214 |
| Natural product-likeness | -1.36 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |