| General Information | |
|---|---|
| ZINC ID | ZINC000045350850 |
| Molecular Weight (Da) | 310 |
| SMILES | Clc1cccc(-c2cnc(N3CCOCC3)cn2)c1Cl |
| Molecular Formula | C14Cl2N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 79.935 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 20 |
| LogP | 3.196 |
| Activity (Ki) in nM | 39.811 |
| Polar Surface Area (PSA) | 38.25 |
| 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 | 0.96670907 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.29 |
| Ilogp | 2.74 |
| Xlogp3 | 2.78 |
| Wlogp | 2.91 |
| Mlogp | 2.01 |
| Silicos-it log p | 3.62 |
| Consensus log p | 2.81 |
| Esol log s | -3.83 |
| Esol solubility (mg/ml) | 4.62E-02 |
| Esol solubility (mol/l) | 1.49E-04 |
| Esol class | Soluble |
| Ali log s | -3.24 |
| Ali solubility (mg/ml) | 1.79E-01 |
| Ali solubility (mol/l) | 5.76E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.57 |
| Silicos-it solubility (mg/ml) | 8.31E-04 |
| Silicos-it solubility (mol/l) | 2.68E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.22 |
| 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 | 0 |
| Synthetic accessibility | 2.71 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.188 |
| Logd | 3.551 |
| Logp | 4.31 |
| F (20%) | 0.024 |
| F (30%) | 0.784 |
| Mdck | 3.23E-05 |
| Ppb | 0.9501 |
| Vdss | 1.863 |
| Fu | 0.0382 |
| Cyp1a2-inh | 0.977 |
| Cyp1a2-sub | 0.466 |
| Cyp2c19-inh | 0.792 |
| Cyp2c19-sub | 0.136 |
| Cl | 7.945 |
| T12 | 0.074 |
| H-ht | 0.721 |
| Dili | 0.965 |
| Roa | 0.54 |
| Fdamdd | 0.221 |
| Skinsen | 0.798 |
| Ec | 0.004 |
| Ei | 0.123 |
| Respiratory | 0.092 |
| Bcf | 1.958 |
| Igc50 | 3.586 |
| Lc50 | 3.89 |
| Lc50dm | 5.137 |
| Nr-ar | 0.066 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.557 |
| Nr-aromatase | 0.88 |
| Nr-er | 0.277 |
| Nr-er-lbd | 0.214 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.638 |
| Sr-atad5 | 0.625 |
| Sr-hse | 0.174 |
| Sr-mmp | 0.078 |
| Sr-p53 | 0.538 |
| Vol | 281.415 |
| Dense | 1.098 |
| Flex | 18 |
| Nstereo | 0.111 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.853 |
| Fsp3 | 2.246 |
| Mce-18 | 0.286 |
| Natural product-likeness | 36.667 |
| Alarm nmr | -1.893 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |