| General Information | |
|---|---|
| ZINC ID | ZINC000013742546 |
| Molecular Weight (Da) | 383 |
| SMILES | Cc1c(C(=O)c2cccc(Cl)c2)c2ccccc2n1CCN1CCOCC1 |
| Molecular Formula | C22Cl1N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.296 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 4.28 |
| Activity (Ki) in nM | 1318.26 |
| 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 | 1.04977893 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.32 |
| Ilogp | 3.71 |
| Xlogp3 | 3.97 |
| Wlogp | 3.79 |
| Mlogp | 2.7 |
| Silicos-it log p | 4.74 |
| Consensus log p | 3.78 |
| Esol log s | -4.8 |
| Esol solubility (mg/ml) | 0.00612 |
| Esol solubility (mol/l) | 0.000016 |
| Esol class | Moderately |
| Ali log s | -4.39 |
| Ali solubility (mg/ml) | 0.0154 |
| Ali solubility (mol/l) | 0.0000403 |
| Ali class | Moderately |
| Silicos-it logsw | -6.86 |
| Silicos-it solubility (mg/ml) | 0.0000531 |
| Silicos-it solubility (mol/l) | 0.00000013 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.82 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.74 |
| Logd | 3.862 |
| Logp | 4.229 |
| F (20%) | 0.009 |
| F (30%) | 0.155 |
| Mdck | - |
| Ppb | 96.38% |
| Vdss | 2.143 |
| Fu | 1.83% |
| Cyp1a2-inh | 0.867 |
| Cyp1a2-sub | 0.88 |
| Cyp2c19-inh | 0.751 |
| Cyp2c19-sub | 0.197 |
| Cl | 8.588 |
| T12 | 0.021 |
| H-ht | 0.544 |
| Dili | 0.781 |
| Roa | 0.59 |
| Fdamdd | 0.074 |
| Skinsen | 0.112 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.395 |
| Bcf | 1.856 |
| Igc50 | 4.385 |
| Lc50 | 5.536 |
| Lc50dm | 5.458 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.822 |
| Nr-aromatase | 0.095 |
| Nr-er | 0.252 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.503 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.099 |
| Sr-p53 | 0.165 |
| Vol | 388.536 |
| Dense | 0.984 |
| Flex | 0.217 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.621 |
| Synth | 2.179 |
| Fsp3 | 0.318 |
| Mce-18 | 47.793 |
| Natural product-likeness | -1.367 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |