| General Information | |
|---|---|
| ZINC ID | surinabant |
| Molecular Weight (Da) | 520 |
| SMILES | CCc1c(nn(c1c1ccc(cc1)Br)c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1 |
| Molecular Formula | C23H27BrCl2N4O |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.41 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 4.27 |
| Activity (Ki) in nM | 3.4674 |
| Polar Surface Area (PSA) | 50.16 |
| 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 | 0.9692924 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.06 |
| Xlogp3 | 6.99 |
| Wlogp | 5.92 |
| Mlogp | 5.39 |
| Silicos-it log p | 5.49 |
| Consensus log p | 5.57 |
| Esol log s | -7.49 |
| Esol solubility (mg/ml) | 0.0000168 |
| Esol solubility (mol/l) | 3.22E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.86 |
| Ali solubility (mg/ml) | 0.00000724 |
| Ali solubility (mol/l) | 1.39E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.84 |
| Silicos-it solubility (mg/ml) | 0.00000075 |
| Silicos-it solubility (mol/l) | 1.44E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.52 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.56 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.479 |
| Logd | 4.949 |
| Logp | 6.013 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 99.35% |
| Vdss | 1.504 |
| Fu | 1.77% |
| Cyp1a2-inh | 0.186 |
| Cyp1a2-sub | 0.809 |
| Cyp2c19-inh | 0.908 |
| Cyp2c19-sub | 0.689 |
| Cl | 3.708 |
| T12 | 0.016 |
| H-ht | 0.541 |
| Dili | 0.958 |
| Roa | 0.821 |
| Fdamdd | 0.464 |
| Skinsen | 0.071 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.699 |
| Bcf | 2.258 |
| Igc50 | 5.079 |
| Lc50 | 6.431 |
| Lc50dm | 5.989 |
| Nr-ar | 0.027 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.851 |
| Nr-aromatase | 0.947 |
| Nr-er | 0.721 |
| Nr-er-lbd | 0.024 |
| Nr-ppar-gamma | 0.721 |
| Sr-are | 0.877 |
| Sr-atad5 | 0.07 |
| Sr-hse | 0.765 |
| Sr-mmp | 0.953 |
| Sr-p53 | 0.953 |
| Vol | 450.893 |
| Dense | 1.153 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.428 |
| Synth | 2.564 |
| Fsp3 | 0.304 |
| Mce-18 | 53.667 |
| Natural product-likeness | -1.39 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |