| General Information | |
|---|---|
| ZINC ID | ZINC000169329796 |
| Molecular Weight (Da) | 419 |
| SMILES | O=C1/C(=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)N=C2SCCCN12 |
| Molecular Formula | C20Cl2N2O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.653 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 5.186 |
| Activity (Ki) in nM | 954.993 |
| Polar Surface Area (PSA) | 67.2 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.04323732 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.2 |
| Ilogp | 3.65 |
| Xlogp3 | 5.31 |
| Wlogp | 4.23 |
| Mlogp | 3.97 |
| Silicos-it log p | 5.73 |
| Consensus log p | 4.58 |
| Esol log s | -5.85 |
| Esol solubility (mg/ml) | 0.000592 |
| Esol solubility (mol/l) | 0.00000141 |
| Esol class | Moderately |
| Ali log s | -6.47 |
| Ali solubility (mg/ml) | 0.000141 |
| Ali solubility (mol/l) | 0.00000033 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.25 |
| Silicos-it solubility (mg/ml) | 0.0000233 |
| Silicos-it solubility (mol/l) | 5.56E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.09 |
| Lipinski number of violations | 0 |
| 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 | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.378 |
| Logd | 4.237 |
| Logp | 4.757 |
| F (20%) | 0.001 |
| F (30%) | 0.005 |
| Mdck | 1.30E-05 |
| Ppb | 1.0087 |
| Vdss | 0.939 |
| Fu | 0.0131 |
| Cyp1a2-inh | 0.954 |
| Cyp1a2-sub | 0.306 |
| Cyp2c19-inh | 0.894 |
| Cyp2c19-sub | 0.075 |
| Cl | 4.621 |
| T12 | 0.057 |
| H-ht | 0.858 |
| Dili | 0.959 |
| Roa | 0.126 |
| Fdamdd | 0.864 |
| Skinsen | 0.184 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.049 |
| Bcf | 3.136 |
| Igc50 | 4.847 |
| Lc50 | 6.408 |
| Lc50dm | 6.214 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.017 |
| Nr-ahr | 0.954 |
| Nr-aromatase | 0.983 |
| Nr-er | 0.966 |
| Nr-er-lbd | 0.321 |
| Nr-ppar-gamma | 0.178 |
| Sr-are | 0.932 |
| Sr-atad5 | 0.662 |
| Sr-hse | 0.593 |
| Sr-mmp | 0.959 |
| Sr-p53 | 0.954 |
| Vol | 385.027 |
| Dense | 1.086 |
| Flex | 0.167 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 1 |
| Qed | 0.636 |
| Synth | 2.618 |
| Fsp3 | 0.2 |
| Mce-18 | 47.25 |
| Natural product-likeness | -1.575 |
| Alarm nmr | 4 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Accepted |