| General Information | |
|---|---|
| ZINC ID | ZINC000028648882 |
| Molecular Weight (Da) | 515 |
| SMILES | O=C(NC1CCCCC1)c1cnc(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n1 |
| Molecular Formula | C23Br2N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.637 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 6.414 |
| Activity (Ki) in nM | 10.9648 |
| Polar Surface Area (PSA) | 54.88 |
| 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 | 1.175 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.26 |
| Ilogp | 4.52 |
| Xlogp3 | 6.08 |
| Wlogp | 6.4 |
| Mlogp | 3.92 |
| Silicos-it log p | 6.07 |
| Consensus log p | 5.4 |
| Esol log s | -6.99 |
| Esol solubility (mg/ml) | 0.0000522 |
| Esol solubility (mol/l) | 0.0000001 |
| Esol class | Poorly sol |
| Ali log s | -7.01 |
| Ali solubility (mg/ml) | 0.00005 |
| Ali solubility (mol/l) | 9.71E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.63 |
| Silicos-it solubility (mg/ml) | 0.00000012 |
| Silicos-it solubility (mol/l) | 2.34E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.13 |
| 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 | 3.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.212 |
| Logd | 4.581 |
| Logp | 6.402 |
| F (20%) | 0.003 |
| F (30%) | 0.007 |
| Mdck | - |
| Ppb | 98.91% |
| Vdss | 3.372 |
| Fu | 0.52% |
| Cyp1a2-inh | 0.502 |
| Cyp1a2-sub | 0.114 |
| Cyp2c19-inh | 0.712 |
| Cyp2c19-sub | 0.063 |
| Cl | 1.559 |
| T12 | 0.015 |
| H-ht | 0.556 |
| Dili | 0.971 |
| Roa | 0.928 |
| Fdamdd | 0.735 |
| Skinsen | 0.085 |
| Ec | 0.003 |
| Ei | 0.036 |
| Respiratory | 0.534 |
| Bcf | 2.431 |
| Igc50 | 5.148 |
| Lc50 | 6.28 |
| Lc50dm | 6.195 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.17 |
| Nr-ahr | 0.49 |
| Nr-aromatase | 0.912 |
| Nr-er | 0.45 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.921 |
| Sr-are | 0.813 |
| Sr-atad5 | 0.784 |
| Sr-hse | 0.868 |
| Sr-mmp | 0.933 |
| Sr-p53 | 0.97 |
| Vol | 426.121 |
| Dense | 1.204 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.438 |
| Synth | 2.225 |
| Fsp3 | 0.261 |
| Mce-18 | 50.69 |
| Natural product-likeness | -0.889 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |