| General Information | |
|---|---|
| ZINC ID | ZINC000028706558 |
| Molecular Weight (Da) | 454 |
| SMILES | Cc1c2c(n(-c3ccccc3Cl)c1-c1ccc(Cl)cc1)CCN(N1CCCCC1)C2=O |
| Molecular Formula | C25Cl2N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.195 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 31 |
| LogP | 6.767 |
| Activity (Ki) in nM | 1096.478 |
| Polar Surface Area (PSA) | 28.48 |
| 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 | 0.984 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.32 |
| Ilogp | 4.34 |
| Xlogp3 | 6.21 |
| Wlogp | 5.4 |
| Mlogp | 5.24 |
| Silicos-it log p | 5.36 |
| Consensus log p | 5.31 |
| Esol log s | -6.78 |
| Esol solubility (mg/ml) | 0.0000759 |
| Esol solubility (mol/l) | 0.00000016 |
| Esol class | Poorly sol |
| Ali log s | -6.59 |
| Ali solubility (mg/ml) | 0.000116 |
| Ali solubility (mol/l) | 0.00000025 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.09 |
| Silicos-it solubility (mg/ml) | 0.00000373 |
| Silicos-it solubility (mol/l) | 8.20E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.66 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.148 |
| Logd | 4.452 |
| Logp | 5.159 |
| F (20%) | 0.003 |
| F (30%) | 0.001 |
| Mdck | 9.55E-06 |
| Ppb | 0.9719 |
| Vdss | 1.094 |
| Fu | 0.0456 |
| Cyp1a2-inh | 0.162 |
| Cyp1a2-sub | 0.934 |
| Cyp2c19-inh | 0.722 |
| Cyp2c19-sub | 0.825 |
| Cl | 4.494 |
| T12 | 0.027 |
| H-ht | 0.832 |
| Dili | 0.92 |
| Roa | 0.765 |
| Fdamdd | 0.681 |
| Skinsen | 0.063 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.919 |
| Bcf | 2.773 |
| Igc50 | 4.937 |
| Lc50 | 6.316 |
| Lc50dm | 5.616 |
| Nr-ar | 0.481 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.367 |
| Nr-aromatase | 0.913 |
| Nr-er | 0.197 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.026 |
| Sr-are | 0.683 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.046 |
| Sr-mmp | 0.652 |
| Sr-p53 | 0.613 |
| Vol | 446.648 |
| Dense | 1.015 |
| Flex | 0.103 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.474 |
| Synth | 2.737 |
| Fsp3 | 0.32 |
| Mce-18 | 65.455 |
| Natural product-likeness | -0.763 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |