| General Information | |
|---|---|
| ZINC ID | ZINC000045340188 |
| Molecular Weight (Da) | 478 |
| SMILES | FC1(F)CCC(NC(=S)c2cnc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)n2)CC1 |
| Molecular Formula | C23Cl2F2N3S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.588 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 6.588 |
| Activity (Ki) in nM | 4.4668 |
| 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 | 0.853 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.97 |
| Xlogp3 | 6.51 |
| Wlogp | 7.8 |
| Mlogp | 4.36 |
| Silicos-it log p | 7.84 |
| Consensus log p | 6.1 |
| Esol log s | -7.01 |
| Esol solubility (mg/ml) | 0.0000471 |
| Esol solubility (mol/l) | 9.84E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.77 |
| Ali solubility (mg/ml) | 0.00000804 |
| Ali solubility (mol/l) | 1.68E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.95 |
| Silicos-it solubility (mg/ml) | 5.36E-08 |
| Silicos-it solubility (mol/l) | 1.12E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.6 |
| 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 | 3.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.85 |
| Logd | 4.923 |
| Logp | 6.247 |
| F (20%) | 0.024 |
| F (30%) | 0.109 |
| Mdck | - |
| Ppb | 99.16% |
| Vdss | 1.598 |
| Fu | 0.90% |
| Cyp1a2-inh | 0.51 |
| Cyp1a2-sub | 0.291 |
| Cyp2c19-inh | 0.74 |
| Cyp2c19-sub | 0.067 |
| Cl | 6.476 |
| T12 | 0.009 |
| H-ht | 0.899 |
| Dili | 0.978 |
| Roa | 0.474 |
| Fdamdd | 0.534 |
| Skinsen | 0.038 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.491 |
| Bcf | 3.28 |
| Igc50 | 5.149 |
| Lc50 | 6.683 |
| Lc50dm | 6.158 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.594 |
| Nr-ahr | 0.234 |
| Nr-aromatase | 0.921 |
| Nr-er | 0.333 |
| Nr-er-lbd | 0.067 |
| Nr-ppar-gamma | 0.821 |
| Sr-are | 0.892 |
| Sr-atad5 | 0.465 |
| Sr-hse | 0.874 |
| Sr-mmp | 0.898 |
| Sr-p53 | 0.963 |
| Vol | 439.83 |
| Dense | 1.085 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.412 |
| Synth | 2.737 |
| Fsp3 | 0.261 |
| Mce-18 | 57.931 |
| Natural product-likeness | -0.781 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |