| General Information | |
|---|---|
| ZINC ID | ZINC000045393749 |
| Molecular Weight (Da) | 442 |
| SMILES | S=C(NC1CCCCC1)c1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1 |
| Molecular Formula | C23Cl2N3S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.992 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 7.34 |
| Activity (Ki) in nM | 5.7544 |
| Polar Surface Area (PSA) | 69.9 |
| 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 | 1.156 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.26 |
| Ilogp | 4.14 |
| Xlogp3 | 6.38 |
| Wlogp | 6.72 |
| Mlogp | 4.16 |
| Silicos-it log p | 7.45 |
| Consensus log p | 5.77 |
| Esol log s | -6.73 |
| Esol solubility (mg/ml) | 0.0000821 |
| Esol solubility (mol/l) | 0.00000018 |
| Esol class | Poorly sol |
| Ali log s | -7.64 |
| Ali solubility (mg/ml) | 0.0000101 |
| Ali solubility (mol/l) | 2.29E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.44 |
| Silicos-it solubility (mg/ml) | 0.00000016 |
| Silicos-it solubility (mol/l) | 3.62E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.47 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.36 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.866 |
| Logd | 5.025 |
| Logp | 6.535 |
| F (20%) | 0.067 |
| F (30%) | 0.415 |
| Mdck | - |
| Ppb | 99.25% |
| Vdss | 2.605 |
| Fu | 0.76% |
| Cyp1a2-inh | 0.654 |
| Cyp1a2-sub | 0.193 |
| Cyp2c19-inh | 0.758 |
| Cyp2c19-sub | 0.063 |
| Cl | 5.476 |
| T12 | 0.019 |
| H-ht | 0.941 |
| Dili | 0.979 |
| Roa | 0.488 |
| Fdamdd | 0.27 |
| Skinsen | 0.042 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.232 |
| Bcf | 3.512 |
| Igc50 | 5.311 |
| Lc50 | 6.596 |
| Lc50dm | 5.823 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.321 |
| Nr-ahr | 0.52 |
| Nr-aromatase | 0.929 |
| Nr-er | 0.416 |
| Nr-er-lbd | 0.063 |
| Nr-ppar-gamma | 0.819 |
| Sr-are | 0.93 |
| Sr-atad5 | 0.664 |
| Sr-hse | 0.916 |
| Sr-mmp | 0.927 |
| Sr-p53 | 0.962 |
| Vol | 427.695 |
| Dense | 1.031 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.456 |
| Synth | 2.405 |
| Fsp3 | 0.261 |
| Mce-18 | 50.69 |
| Natural product-likeness | -0.886 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |