| General Information | |
|---|---|
| ZINC ID | ZINC000029046827 |
| Molecular Weight (Da) | 443 |
| SMILES | CCOc1ccc(Cc2nc3cc(SCC)c(Cl)cc3n2CC2CCCCC2)cc1 |
| Molecular Formula | C25Cl1N2O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.575 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 7.542 |
| Activity (Ki) in nM | 125.893 |
| Polar Surface Area (PSA) | 52.35 |
| 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 | 1.0071429 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.81 |
| Xlogp3 | 7.54 |
| Wlogp | 7.37 |
| Mlogp | 5.46 |
| Silicos-it log p | 6.94 |
| Consensus log p | 6.42 |
| Esol log s | -7.18 |
| Esol solubility (mg/ml) | 2.93E-05 |
| Esol solubility (mol/l) | 6.62E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.47 |
| Ali solubility (mg/ml) | 1.48E-06 |
| Ali solubility (mol/l) | 3.35E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.78 |
| Silicos-it solubility (mg/ml) | 7.32E-07 |
| Silicos-it solubility (mol/l) | 1.65E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.65 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.204 |
| Logd | 5.086 |
| Logp | 7.229 |
| F (20%) | 0.618 |
| F (30%) | 0.984 |
| Mdck | 1.02E-05 |
| Ppb | 0.9969 |
| Vdss | 2.329 |
| Fu | 0.0075 |
| Cyp1a2-inh | 0.231 |
| Cyp1a2-sub | 0.621 |
| Cyp2c19-inh | 0.838 |
| Cyp2c19-sub | 0.062 |
| Cl | 7.361 |
| T12 | 0.069 |
| H-ht | 0.356 |
| Dili | 0.918 |
| Roa | 0.298 |
| Fdamdd | 0.95 |
| Skinsen | 0.138 |
| Ec | 0.003 |
| Ei | 0.091 |
| Respiratory | 0.852 |
| Bcf | 2.298 |
| Igc50 | 5.507 |
| Lc50 | 6.976 |
| Lc50dm | 6.82 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.197 |
| Nr-aromatase | 0.808 |
| Nr-er | 0.381 |
| Nr-er-lbd | 0.258 |
| Nr-ppar-gamma | 0.032 |
| Sr-are | 0.883 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.903 |
| Sr-mmp | 0.888 |
| Sr-p53 | 0.918 |
| Vol | 452.779 |
| Dense | 0.977 |
| Flex | 22 |
| Nstereo | 0.364 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.34 |
| Fsp3 | 2.472 |
| Mce-18 | 0.48 |
| Natural product-likeness | 48.811 |
| Alarm nmr | -1.413 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |