| General Information | |
|---|---|
| ZINC ID | ZINC000028706502 |
| Molecular Weight (Da) | 479 |
| SMILES | C=Cc1ccc(-c2c(C)c3c(n2-c2ccc(Cl)cc2Cl)CCN(C2CCCCC2)C3=O)cc1 |
| Molecular Formula | C28Cl2N2O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 135.158 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 33 |
| LogP | 8.144 |
| Activity (Ki) in nM | 9.7724 |
| Polar Surface Area (PSA) | 25.24 |
| 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 | 1.138 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.32 |
| Ilogp | 4.95 |
| Xlogp3 | 7.72 |
| Wlogp | 7.24 |
| Mlogp | 5.79 |
| Silicos-it log p | 7.39 |
| Consensus log p | 6.62 |
| Esol log s | -7.79 |
| Esol solubility (mg/ml) | 0.00000772 |
| Esol solubility (mol/l) | 1.61E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.09 |
| Ali solubility (mg/ml) | 0.00000388 |
| Ali solubility (mol/l) | 8.09E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.22 |
| Silicos-it solubility (mg/ml) | 0.00000029 |
| Silicos-it solubility (mol/l) | 6.05E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.74 |
| 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 | 3.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.397 |
| Logd | 4.994 |
| Logp | 6.904 |
| F (20%) | 0.002 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 99.72% |
| Vdss | 0.755 |
| Fu | 1.37% |
| Cyp1a2-inh | 0.144 |
| Cyp1a2-sub | 0.789 |
| Cyp2c19-inh | 0.693 |
| Cyp2c19-sub | 0.451 |
| Cl | 3.386 |
| T12 | 0.019 |
| H-ht | 0.821 |
| Dili | 0.95 |
| Roa | 0.914 |
| Fdamdd | 0.852 |
| Skinsen | 0.149 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.352 |
| Bcf | 3.392 |
| Igc50 | 5.389 |
| Lc50 | 6.22 |
| Lc50dm | 6.134 |
| Nr-ar | 0.319 |
| Nr-ar-lbd | 0.058 |
| Nr-ahr | 0.493 |
| Nr-aromatase | 0.898 |
| Nr-er | 0.52 |
| Nr-er-lbd | 0.067 |
| Nr-ppar-gamma | 0.458 |
| Sr-are | 0.841 |
| Sr-atad5 | 0.066 |
| Sr-hse | 0.048 |
| Sr-mmp | 0.843 |
| Sr-p53 | 0.816 |
| Vol | 484.903 |
| Dense | 0.986 |
| Flex | 0.133 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.376 |
| Synth | 2.723 |
| Fsp3 | 0.321 |
| Mce-18 | 68.108 |
| Natural product-likeness | -0.585 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |