| General Information | |
|---|---|
| ZINC ID | ZINC000013742581 |
| Molecular Weight (Da) | 419 |
| SMILES | O=C(c1cccc2ccccc12)c1c(Cl)n(CCN2CCOCC2)c2ccccc12 |
| Molecular Formula | C25Cl1N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.908 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 5.117 |
| Activity (Ki) in nM | 10 |
| Polar Surface Area (PSA) | 34.47 |
| 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 | 1.076 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.24 |
| Ilogp | 3.8 |
| Xlogp3 | 5.15 |
| Wlogp | 4.63 |
| Mlogp | 3.14 |
| Silicos-it log p | 5.24 |
| Consensus log p | 4.39 |
| Esol log s | -5.82 |
| Esol solubility (mg/ml) | 0.000633 |
| Esol solubility (mol/l) | 0.00000151 |
| Esol class | Moderately |
| Ali log s | -5.62 |
| Ali solubility (mg/ml) | 0.00101 |
| Ali solubility (mol/l) | 0.0000024 |
| Ali class | Moderately |
| Silicos-it logsw | -8.12 |
| Silicos-it solubility (mg/ml) | 0.00000321 |
| Silicos-it solubility (mol/l) | 7.66E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.2 |
| Lipinski number of violations | 0 |
| 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 | 2 |
| Synthetic accessibility | 3.01 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.639 |
| Logd | 4.132 |
| Logp | 4.86 |
| F (20%) | 0.679 |
| F (30%) | 0.965 |
| Mdck | - |
| Ppb | 97.98% |
| Vdss | 2.213 |
| Fu | 1.06% |
| Cyp1a2-inh | 0.789 |
| Cyp1a2-sub | 0.806 |
| Cyp2c19-inh | 0.784 |
| Cyp2c19-sub | 0.077 |
| Cl | 8.397 |
| T12 | 0.008 |
| H-ht | 0.808 |
| Dili | 0.925 |
| Roa | 0.63 |
| Fdamdd | 0.16 |
| Skinsen | 0.16 |
| Ec | 0.003 |
| Ei | 0.035 |
| Respiratory | 0.281 |
| Bcf | 1.994 |
| Igc50 | 4.902 |
| Lc50 | 6.135 |
| Lc50dm | 6.353 |
| Nr-ar | 0.028 |
| Nr-ar-lbd | 0.063 |
| Nr-ahr | 0.759 |
| Nr-aromatase | 0.751 |
| Nr-er | 0.321 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.73 |
| Sr-atad5 | 0.02 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.406 |
| Sr-p53 | 0.558 |
| Vol | 426.594 |
| Dense | 0.98 |
| Flex | 0.179 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.427 |
| Synth | 2.289 |
| Fsp3 | 0.24 |
| Mce-18 | 56.452 |
| Natural product-likeness | -1.027 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |