| General Information | |
|---|---|
| ZINC ID | ZINC000045258718 |
| Molecular Weight (Da) | 323 |
| SMILES | Clc1cccc(-c2ccc(N3CCCOCC3)nc2)c1Cl |
| Molecular Formula | C16Cl2N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 87.329 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 21 |
| LogP | 3.981 |
| Activity (Ki) in nM | 63.096 |
| Polar Surface Area (PSA) | 25.36 |
| 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 | 1.04677748 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.31 |
| Ilogp | 3.13 |
| Xlogp3 | 4.17 |
| Wlogp | 3.9 |
| Mlogp | 3.34 |
| Silicos-it log p | 4.39 |
| Consensus log p | 3.79 |
| Esol log s | -4.76 |
| Esol solubility (mg/ml) | 5.59E-03 |
| Esol solubility (mol/l) | 1.73E-05 |
| Esol class | Moderately |
| Ali log s | -4.41 |
| Ali solubility (mg/ml) | 1.25E-02 |
| Ali solubility (mol/l) | 3.88E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.22 |
| Silicos-it solubility (mg/ml) | 1.97E-04 |
| Silicos-it solubility (mol/l) | 6.08E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.31 |
| 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 | 1 |
| Synthetic accessibility | 2.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.683 |
| Logd | 3.681 |
| Logp | 4.893 |
| F (20%) | 0.019 |
| F (30%) | 0.149 |
| Mdck | 1.86E-05 |
| Ppb | 0.9697 |
| Vdss | 1.859 |
| Fu | 0.0213 |
| Cyp1a2-inh | 0.978 |
| Cyp1a2-sub | 0.346 |
| Cyp2c19-inh | 0.837 |
| Cyp2c19-sub | 0.066 |
| Cl | 7.923 |
| T12 | 0.069 |
| H-ht | 0.25 |
| Dili | 0.894 |
| Roa | 0.706 |
| Fdamdd | 0.179 |
| Skinsen | 0.543 |
| Ec | 0.004 |
| Ei | 0.239 |
| Respiratory | 0.093 |
| Bcf | 2.886 |
| Igc50 | 4.526 |
| Lc50 | 5.375 |
| Lc50dm | 5.479 |
| Nr-ar | 0.147 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.561 |
| Nr-aromatase | 0.861 |
| Nr-er | 0.47 |
| Nr-er-lbd | 0.687 |
| Nr-ppar-gamma | 0.021 |
| Sr-are | 0.805 |
| Sr-atad5 | 0.55 |
| Sr-hse | 0.237 |
| Sr-mmp | 0.273 |
| Sr-p53 | 0.547 |
| Vol | 305.01 |
| Dense | 1.056 |
| Flex | 19 |
| Nstereo | 0.105 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.825 |
| Fsp3 | 2.104 |
| Mce-18 | 0.312 |
| Natural product-likeness | 37.143 |
| Alarm nmr | -2.006 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |