| General Information | |
|---|---|
| ZINC ID | ZINC000043013547 |
| Molecular Weight (Da) | 474 |
| SMILES | CCCNc1cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)ncn1 |
| Molecular Formula | C23Br1Cl1N4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.422 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 29 |
| LogP | 7.127 |
| Activity (Ki) in nM | 47.863 |
| Polar Surface Area (PSA) | 49.84 |
| 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 | 0.986 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.35 |
| Xlogp3 | 7.19 |
| Wlogp | 6.16 |
| Mlogp | 4.97 |
| Silicos-it log p | 6.04 |
| Consensus log p | 5.74 |
| Esol log s | -7.17 |
| Esol solubility (mg/ml) | 0.0000318 |
| Esol solubility (mol/l) | 6.72E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.06 |
| Ali solubility (mg/ml) | 0.00000414 |
| Ali solubility (mol/l) | 8.73E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.19 |
| Silicos-it solubility (mg/ml) | 3.03E-08 |
| Silicos-it solubility (mol/l) | 6.40E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.09 |
| 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 | 3 |
| Synthetic accessibility | 3.79 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.107 |
| Logd | 4.49 |
| Logp | 6.432 |
| F (20%) | 0.003 |
| F (30%) | 0.013 |
| Mdck | - |
| Ppb | 97.67% |
| Vdss | 3.767 |
| Fu | 2.42% |
| Cyp1a2-inh | 0.967 |
| Cyp1a2-sub | 0.366 |
| Cyp2c19-inh | 0.972 |
| Cyp2c19-sub | 0.081 |
| Cl | 5.725 |
| T12 | 0.043 |
| H-ht | 0.405 |
| Dili | 0.778 |
| Roa | 0.803 |
| Fdamdd | 0.886 |
| Skinsen | 0.12 |
| Ec | 0.003 |
| Ei | 0.046 |
| Respiratory | 0.955 |
| Bcf | 2.641 |
| Igc50 | 5.015 |
| Lc50 | 6.073 |
| Lc50dm | 6.414 |
| Nr-ar | 0.026 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.804 |
| Nr-aromatase | 0.922 |
| Nr-er | 0.44 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.328 |
| Sr-atad5 | 0.041 |
| Sr-hse | 0.404 |
| Sr-mmp | 0.829 |
| Sr-p53 | 0.186 |
| Vol | 435.448 |
| Dense | 1.084 |
| Flex | 0.421 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.424 |
| Synth | 3.793 |
| Fsp3 | 0.304 |
| Mce-18 | 34 |
| Natural product-likeness | -0.675 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |