| General Information | |
|---|---|
| ZINC ID | ZINC000045258165 |
| Molecular Weight (Da) | 325 |
| SMILES | Clc1cccc(-c2ccc(N3CCSCC3)nc2)c1Cl |
| Molecular Formula | C15Cl2N2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 88.638 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 20 |
| LogP | 4.663 |
| Activity (Ki) in nM | 158.489 |
| Polar Surface Area (PSA) | 41.43 |
| 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 | 1.04392981 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.27 |
| Ilogp | 2.9 |
| Xlogp3 | 4.61 |
| Wlogp | 4.23 |
| Mlogp | 3.98 |
| Silicos-it log p | 4.73 |
| Consensus log p | 4.09 |
| Esol log s | -5.07 |
| Esol solubility (mg/ml) | 2.75E-03 |
| Esol solubility (mol/l) | 8.45E-06 |
| Esol class | Moderately |
| Ali log s | -5.21 |
| Ali solubility (mg/ml) | 2.03E-03 |
| Ali solubility (mol/l) | 6.24E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.31 |
| Silicos-it solubility (mg/ml) | 1.61E-04 |
| Silicos-it solubility (mol/l) | 4.94E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.01 |
| 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 | 2.56 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.779 |
| Logd | 3.912 |
| Logp | 5.127 |
| F (20%) | 0.011 |
| F (30%) | 0.322 |
| Mdck | 1.64E-05 |
| Ppb | 0.9783 |
| Vdss | 2.051 |
| Fu | 0.0149 |
| Cyp1a2-inh | 0.99 |
| Cyp1a2-sub | 0.695 |
| Cyp2c19-inh | 0.896 |
| Cyp2c19-sub | 0.074 |
| Cl | 7.224 |
| T12 | 0.142 |
| H-ht | 0.245 |
| Dili | 0.937 |
| Roa | 0.234 |
| Fdamdd | 0.367 |
| Skinsen | 0.243 |
| Ec | 0.003 |
| Ei | 0.514 |
| Respiratory | 0.177 |
| Bcf | 3.326 |
| Igc50 | 4.638 |
| Lc50 | 5.798 |
| Lc50dm | 5.983 |
| Nr-ar | 0.306 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.745 |
| Nr-aromatase | 0.54 |
| Nr-er | 0.486 |
| Nr-er-lbd | 0.365 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.781 |
| Sr-atad5 | 0.559 |
| Sr-hse | 0.223 |
| Sr-mmp | 0.123 |
| Sr-p53 | 0.746 |
| Vol | 297.433 |
| Dense | 1.089 |
| 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 | 0.802 |
| Fsp3 | 2.261 |
| Mce-18 | 0.267 |
| Natural product-likeness | 36.316 |
| Alarm nmr | -2.034 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |