| General Information | |
|---|---|
| ZINC ID | ZINC000045299494 |
| Molecular Weight (Da) | 275 |
| SMILES | Clc1cccc(-c2ccc(N3CCOCC3)nc2)c1 |
| Molecular Formula | C15Cl1N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 77.659 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 19 |
| LogP | 3.254 |
| Activity (Ki) in nM | 1000 |
| 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 | 0.97770386 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.27 |
| Ilogp | 2.8 |
| Xlogp3 | 3.19 |
| Wlogp | 2.86 |
| Mlogp | 2.59 |
| Silicos-it log p | 3.56 |
| Consensus log p | 3 |
| Esol log s | -3.89 |
| Esol solubility (mg/ml) | 3.55E-02 |
| Esol solubility (mol/l) | 1.29E-04 |
| Esol class | Soluble |
| Ali log s | -3.39 |
| Ali solubility (mg/ml) | 1.11E-01 |
| Ali solubility (mol/l) | 4.04E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.34 |
| Silicos-it solubility (mg/ml) | 1.25E-03 |
| Silicos-it solubility (mol/l) | 4.54E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.71 |
| 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 | 2.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.078 |
| Logd | 3.561 |
| Logp | 4.027 |
| F (20%) | 0.016 |
| F (30%) | 0.018 |
| Mdck | 2.06E-05 |
| Ppb | 0.9564 |
| Vdss | 1.655 |
| Fu | 0.0464 |
| Cyp1a2-inh | 0.979 |
| Cyp1a2-sub | 0.376 |
| Cyp2c19-inh | 0.813 |
| Cyp2c19-sub | 0.071 |
| Cl | 8.155 |
| T12 | 0.181 |
| H-ht | 0.246 |
| Dili | 0.592 |
| Roa | 0.744 |
| Fdamdd | 0.113 |
| Skinsen | 0.87 |
| Ec | 0.004 |
| Ei | 0.203 |
| Respiratory | 0.196 |
| Bcf | 1.901 |
| Igc50 | 3.917 |
| Lc50 | 4.308 |
| Lc50dm | 5.271 |
| Nr-ar | 0.063 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.757 |
| Nr-aromatase | 0.656 |
| Nr-er | 0.572 |
| Nr-er-lbd | 0.22 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.713 |
| Sr-atad5 | 0.552 |
| Sr-hse | 0.067 |
| Sr-mmp | 0.165 |
| Sr-p53 | 0.437 |
| Vol | 272.503 |
| Dense | 1.006 |
| Flex | 18 |
| Nstereo | 0.111 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.841 |
| Fsp3 | 1.859 |
| Mce-18 | 0.267 |
| Natural product-likeness | 33.895 |
| Alarm nmr | -2.175 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |