| General Information | |
|---|---|
| ZINC ID | ZINC000013472853 |
| Molecular Weight (Da) | 469 |
| SMILES | Cc1c(C(=O)NCCO)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1 |
| Molecular Formula | C19Br1Cl2N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.331 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 5.193 |
| Activity (Ki) in nM | 1.905 |
| Polar Surface Area (PSA) | 67.15 |
| 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 | 1.03409838 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.16 |
| Ilogp | 3.83 |
| Xlogp3 | 4.79 |
| Wlogp | 4.64 |
| Mlogp | 3.74 |
| Silicos-it log p | 4.85 |
| Consensus log p | 4.37 |
| Esol log s | -5.84 |
| Esol solubility (mg/ml) | 0.000684 |
| Esol solubility (mol/l) | 0.00000146 |
| Esol class | Moderately |
| Ali log s | -5.93 |
| Ali solubility (mg/ml) | 0.000549 |
| Ali solubility (mol/l) | 0.00000117 |
| Ali class | Moderately |
| Silicos-it logsw | -8.01 |
| Silicos-it solubility (mg/ml) | 0.00000463 |
| Silicos-it solubility (mol/l) | 9.86E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.76 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.03 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.62 |
| Logd | 3.707 |
| Logp | 4.726 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.15E-05 |
| Ppb | 0.9734 |
| Vdss | 1.204 |
| Fu | 0.0358 |
| Cyp1a2-inh | 0.594 |
| Cyp1a2-sub | 0.115 |
| Cyp2c19-inh | 0.926 |
| Cyp2c19-sub | 0.242 |
| Cl | 4.107 |
| T12 | 0.109 |
| H-ht | 0.204 |
| Dili | 0.954 |
| Roa | 0.63 |
| Fdamdd | 0.3 |
| Skinsen | 0.123 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.031 |
| Bcf | 1.849 |
| Igc50 | 4.762 |
| Lc50 | 5.85 |
| Lc50dm | 5.928 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.926 |
| Nr-aromatase | 0.933 |
| Nr-er | 0.53 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.161 |
| Sr-are | 0.783 |
| Sr-atad5 | 0.373 |
| Sr-hse | 0.437 |
| Sr-mmp | 0.805 |
| Sr-p53 | 0.94 |
| Vol | 388.059 |
| Dense | 1.203 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.573 |
| Synth | 2.284 |
| Fsp3 | 0.158 |
| Mce-18 | 19 |
| Natural product-likeness | -1.423 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |