| General Information | |
|---|---|
| ZINC ID | ZINC000035246476 |
| Molecular Weight (Da) | 484 |
| SMILES | CCCCN(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1ccc(Cl)cc1)C(=O)[C@@H](C)Cl |
| Molecular Formula | C26Cl2N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.431 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 33 |
| LogP | 5.713 |
| Activity (Ki) in nM | 44.6684 |
| Polar Surface Area (PSA) | 45.55 |
| 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 | 1.036 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.31 |
| Ilogp | 3.96 |
| Xlogp3 | 5.41 |
| Wlogp | 5.12 |
| Mlogp | 3.86 |
| Silicos-it log p | 4.72 |
| Consensus log p | 4.61 |
| Esol log s | -6.04 |
| Esol solubility (mg/ml) | 0.000443 |
| Esol solubility (mol/l) | 0.00000091 |
| Esol class | Poorly sol |
| Ali log s | -6.12 |
| Ali solubility (mg/ml) | 0.000366 |
| Ali solubility (mol/l) | 0.00000075 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.94 |
| Silicos-it solubility (mg/ml) | 0.00000555 |
| Silicos-it solubility (mol/l) | 1.15E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.41 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.14 |
| Logd | 4.141 |
| Logp | 5.609 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 98.20% |
| Vdss | 0.565 |
| Fu | 0.61% |
| Cyp1a2-inh | 0.079 |
| Cyp1a2-sub | 0.898 |
| Cyp2c19-inh | 0.933 |
| Cyp2c19-sub | 0.933 |
| Cl | 3.219 |
| T12 | 0.128 |
| H-ht | 0.804 |
| Dili | 0.969 |
| Roa | 0.062 |
| Fdamdd | 0.914 |
| Skinsen | 0.067 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.034 |
| Bcf | 2.106 |
| Igc50 | 4.528 |
| Lc50 | 6.059 |
| Lc50dm | 4.282 |
| Nr-ar | 0.154 |
| Nr-ar-lbd | 0.134 |
| Nr-ahr | 0.193 |
| Nr-aromatase | 0.787 |
| Nr-er | 0.68 |
| Nr-er-lbd | 0.737 |
| Nr-ppar-gamma | 0.353 |
| Sr-are | 0.845 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.035 |
| Sr-mmp | 0.895 |
| Sr-p53 | 0.66 |
| Vol | 478.655 |
| Dense | 1.009 |
| Flex | 0.391 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.397 |
| Synth | 3.302 |
| Fsp3 | 0.308 |
| Mce-18 | 73.412 |
| Natural product-likeness | -1.081 |
| Alarm nmr | 0 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |