| General Information | |
|---|---|
| ZINC ID | ZINC000042888553 |
| Molecular Weight (Da) | 538 |
| SMILES | Cc1c(C(=O)NC2C3CC4CC(C3)CC2C4)c(Br)c(-c2ccccc2)n1Cc1ccc(Cl)cc1 |
| Molecular Formula | C29Br1Cl1N2O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 139.475 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 34 |
| LogP | 7.456 |
| Activity (Ki) in nM | 123.027 |
| Polar Surface Area (PSA) | 34.03 |
| 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 | 0.97029292 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.41 |
| Ilogp | 4.87 |
| Xlogp3 | 7.3 |
| Wlogp | 7.48 |
| Mlogp | 5.88 |
| Silicos-it log p | 6.68 |
| Consensus log p | 6.44 |
| Esol log s | -7.75 |
| Esol solubility (mg/ml) | 9.61E-06 |
| Esol solubility (mol/l) | 1.79E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.84 |
| Ali solubility (mg/ml) | 7.76E-06 |
| Ali solubility (mol/l) | 1.44E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.47 |
| Silicos-it solubility (mg/ml) | 1.82E-07 |
| Silicos-it solubility (mol/l) | 3.39E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.4 |
| 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 | 5.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.749 |
| Logd | 5.273 |
| Logp | 6.809 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | 9.57E-06 |
| Ppb | 1.0079 |
| Vdss | 2.339 |
| Fu | 0.0042 |
| Cyp1a2-inh | 0.165 |
| Cyp1a2-sub | 0.106 |
| Cyp2c19-inh | 0.824 |
| Cyp2c19-sub | 0.072 |
| Cl | 4.472 |
| T12 | 0.007 |
| H-ht | 0.206 |
| Dili | 0.597 |
| Roa | 0.12 |
| Fdamdd | 0.065 |
| Skinsen | 0.015 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.38 |
| Bcf | 2.456 |
| Igc50 | 5.372 |
| Lc50 | 6.654 |
| Lc50dm | 6.991 |
| Nr-ar | 0.035 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.079 |
| Nr-aromatase | 0.749 |
| Nr-er | 0.235 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.073 |
| Sr-are | 0.279 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.913 |
| Sr-mmp | 0.918 |
| Sr-p53 | 0.294 |
| Vol | 500.352 |
| Dense | 1.071 |
| Flex | 30 |
| Nstereo | 0.2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.36 |
| Fsp3 | 3.74 |
| Mce-18 | 0.414 |
| Natural product-likeness | 79.61 |
| Alarm nmr | -0.882 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |