| General Information | |
|---|---|
| ZINC ID | ZINC000040952711 |
| Molecular Weight (Da) | 364 |
| SMILES | Clc1ccccc1-c1ccc(CN2CCO[C@@H](c3ccccc3)C2)cc1 |
| Molecular Formula | C23Cl1N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.899 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 5.386 |
| Activity (Ki) in nM | 25.119 |
| 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 | 1.1526184 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.22 |
| Ilogp | 4.01 |
| Xlogp3 | 5.17 |
| Wlogp | 4.72 |
| Mlogp | 4.37 |
| Silicos-it log p | 5.59 |
| Consensus log p | 4.77 |
| Esol log s | -5.6 |
| Esol solubility (mg/ml) | 9.11E-04 |
| Esol solubility (mol/l) | 2.50E-06 |
| Esol class | Moderately |
| Ali log s | -5.18 |
| Ali solubility (mg/ml) | 2.42E-03 |
| Ali solubility (mol/l) | 6.64E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.36 |
| Silicos-it solubility (mg/ml) | 1.60E-06 |
| Silicos-it solubility (mol/l) | 4.39E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.85 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.05 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.106 |
| Logd | 4.222 |
| Logp | 5.238 |
| F (20%) | 0.993 |
| F (30%) | 0.85 |
| Mdck | 1.64E-05 |
| Ppb | 0.9839 |
| Vdss | 1.717 |
| Fu | 0.0146 |
| Cyp1a2-inh | 0.679 |
| Cyp1a2-sub | 0.887 |
| Cyp2c19-inh | 0.742 |
| Cyp2c19-sub | 0.067 |
| Cl | 10.559 |
| T12 | 0.015 |
| H-ht | 0.413 |
| Dili | 0.887 |
| Roa | 0.601 |
| Fdamdd | 0.543 |
| Skinsen | 0.561 |
| Ec | 0.004 |
| Ei | 0.033 |
| Respiratory | 0.932 |
| Bcf | 3.214 |
| Igc50 | 5.029 |
| Lc50 | 6.485 |
| Lc50dm | 6.668 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.27 |
| Nr-ahr | 0.115 |
| Nr-aromatase | 0.536 |
| Nr-er | 0.765 |
| Nr-er-lbd | 0.042 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.608 |
| Sr-atad5 | 0.098 |
| Sr-hse | 0.02 |
| Sr-mmp | 0.477 |
| Sr-p53 | 0.404 |
| Vol | 383.408 |
| Dense | 0.947 |
| Flex | 24 |
| Nstereo | 0.167 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.6 |
| Fsp3 | 2.325 |
| Mce-18 | 0.217 |
| Natural product-likeness | 62.429 |
| Alarm nmr | -1.103 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |