| General Information | |
|---|---|
| ZINC ID | ZINC000040423799 |
| Molecular Weight (Da) | 419 |
| SMILES | CCCCCC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 |
| Molecular Formula | C23Cl2N2O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.244 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 6.097 |
| Activity (Ki) in nM | 1148.15 |
| Polar Surface Area (PSA) | 23.55 |
| 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 | 0.84563195 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 4.61 |
| Xlogp3 | 5.89 |
| Wlogp | 4.72 |
| Mlogp | 4.52 |
| Silicos-it log p | 5.86 |
| Consensus log p | 5.12 |
| Esol log s | -5.94 |
| Esol solubility (mg/ml) | 0.000481 |
| Esol solubility (mol/l) | 0.00000115 |
| Esol class | Moderately |
| Ali log s | -6.16 |
| Ali solubility (mg/ml) | 0.000292 |
| Ali solubility (mol/l) | 0.00000069 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.84 |
| Silicos-it solubility (mg/ml) | 0.00000612 |
| Silicos-it solubility (mol/l) | 1.46E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.68 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| 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 | 3 |
| Synthetic accessibility | 2.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.529 |
| Logd | 4.646 |
| Logp | 5.792 |
| F (20%) | 0.004 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 96.47% |
| Vdss | 1.989 |
| Fu | 1.83% |
| Cyp1a2-inh | 0.322 |
| Cyp1a2-sub | 0.955 |
| Cyp2c19-inh | 0.844 |
| Cyp2c19-sub | 0.551 |
| Cl | 5.371 |
| T12 | 0.018 |
| H-ht | 0.369 |
| Dili | 0.128 |
| Roa | 0.539 |
| Fdamdd | 0.511 |
| Skinsen | 0.082 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.158 |
| Bcf | 2.724 |
| Igc50 | 4.805 |
| Lc50 | 5.283 |
| Lc50dm | 4.744 |
| Nr-ar | 0.508 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.01 |
| Nr-aromatase | 0.225 |
| Nr-er | 0.265 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.703 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.079 |
| Sr-mmp | 0.399 |
| Sr-p53 | 0.724 |
| Vol | 423.445 |
| Dense | 0.988 |
| Flex | 0.421 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.529 |
| Synth | 2 |
| Fsp3 | 0.435 |
| Mce-18 | 38.121 |
| Natural product-likeness | -0.982 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |