| General Information | |
|---|---|
| ZINC ID | ZINC000071329213 |
| Molecular Weight (Da) | 432 |
| SMILES | Clc1cccc2c(-c3nc(CN4CCOCC4)cs3)cn(CC3CCOCC3)c12 |
| Molecular Formula | C22Cl1N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.096 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 3.36 |
| Activity (Ki) in nM | 50.1187 |
| Polar Surface Area (PSA) | 67.76 |
| 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 | 0.814 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.14 |
| Xlogp3 | 3.35 |
| Wlogp | 4.14 |
| Mlogp | 2.25 |
| Silicos-it log p | 5.37 |
| Consensus log p | 3.85 |
| Esol log s | -4.66 |
| Esol solubility (mg/ml) | 0.00954 |
| Esol solubility (mol/l) | 0.0000221 |
| Esol class | Moderately |
| Ali log s | -4.45 |
| Ali solubility (mg/ml) | 0.0153 |
| Ali solubility (mol/l) | 0.0000354 |
| Ali class | Moderately |
| Silicos-it logsw | -6.27 |
| Silicos-it solubility (mg/ml) | 0.00023 |
| Silicos-it solubility (mol/l) | 0.00000053 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.56 |
| 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 | 3.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.412 |
| Logd | 3.827 |
| Logp | 4.413 |
| F (20%) | 0.065 |
| F (30%) | 0.043 |
| Mdck | - |
| Ppb | 96.02% |
| Vdss | 2.773 |
| Fu | 1.96% |
| Cyp1a2-inh | 0.833 |
| Cyp1a2-sub | 0.54 |
| Cyp2c19-inh | 0.877 |
| Cyp2c19-sub | 0.072 |
| Cl | 9.793 |
| T12 | 0.015 |
| H-ht | 0.953 |
| Dili | 0.692 |
| Roa | 0.538 |
| Fdamdd | 0.475 |
| Skinsen | 0.069 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.421 |
| Bcf | 1.823 |
| Igc50 | 3.533 |
| Lc50 | 4.457 |
| Lc50dm | 4.507 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.45 |
| Nr-ahr | 0.777 |
| Nr-aromatase | 0.848 |
| Nr-er | 0.624 |
| Nr-er-lbd | 0.033 |
| Nr-ppar-gamma | 0.591 |
| Sr-are | 0.833 |
| Sr-atad5 | 0.584 |
| Sr-hse | 0.665 |
| Sr-mmp | 0.296 |
| Sr-p53 | 0.595 |
| Vol | 414.758 |
| Dense | 1.039 |
| Flex | 0.185 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.588 |
| Synth | 2.686 |
| Fsp3 | 0.5 |
| Mce-18 | 61.091 |
| Natural product-likeness | -1.758 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |