| General Information | |
|---|---|
| ZINC ID | ZINC000045390718 |
| Molecular Weight (Da) | 308 |
| SMILES | Clc1cccc(-c2ccc(N3CCOCC3)cc2)c1Cl |
| Molecular Formula | C16Cl2N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 84.307 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 20 |
| LogP | 4.527 |
| Activity (Ki) in nM | 39.811 |
| Polar Surface Area (PSA) | 12.47 |
| 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 | 1.07407379 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.18 |
| Xlogp3 | 4.54 |
| Wlogp | 4.12 |
| Mlogp | 3.81 |
| Silicos-it log p | 4.72 |
| Consensus log p | 4.07 |
| Esol log s | -4.92 |
| Esol solubility (mg/ml) | 3.68E-03 |
| Esol solubility (mol/l) | 1.19E-05 |
| Esol class | Moderately |
| Ali log s | -4.52 |
| Ali solubility (mg/ml) | 9.22E-03 |
| Ali solubility (mol/l) | 2.99E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.32 |
| Silicos-it solubility (mg/ml) | 1.49E-04 |
| Silicos-it solubility (mol/l) | 4.82E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.96 |
| 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 | 2.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.88 |
| Logd | 3.805 |
| Logp | 4.856 |
| F (20%) | 0.018 |
| F (30%) | 0.013 |
| Mdck | 1.67E-05 |
| Ppb | 0.9826 |
| Vdss | 1.457 |
| Fu | 0.0115 |
| Cyp1a2-inh | 0.958 |
| Cyp1a2-sub | 0.265 |
| Cyp2c19-inh | 0.674 |
| Cyp2c19-sub | 0.063 |
| Cl | 7.977 |
| T12 | 0.093 |
| H-ht | 0.1 |
| Dili | 0.918 |
| Roa | 0.459 |
| Fdamdd | 0.117 |
| Skinsen | 0.928 |
| Ec | 0.032 |
| Ei | 0.814 |
| Respiratory | 0.081 |
| Bcf | 2.973 |
| Igc50 | 4.71 |
| Lc50 | 5.642 |
| Lc50dm | 5.572 |
| Nr-ar | 0.157 |
| Nr-ar-lbd | 0.03 |
| Nr-ahr | 0.591 |
| Nr-aromatase | 0.801 |
| Nr-er | 0.712 |
| Nr-er-lbd | 0.854 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.89 |
| Sr-atad5 | 0.625 |
| Sr-hse | 0.115 |
| Sr-mmp | 0.537 |
| Sr-p53 | 0.63 |
| Vol | 294.013 |
| Dense | 1.044 |
| Flex | 18 |
| Nstereo | 0.111 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.81 |
| Fsp3 | 1.822 |
| Mce-18 | 0.25 |
| Natural product-likeness | 36 |
| Alarm nmr | -1.454 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |