| General Information | |
|---|---|
| ZINC ID | ZINC000034875539 |
| Molecular Weight (Da) | 522 |
| SMILES | COCc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nc1C(=S)NC1CCC(F)(F)CC1 |
| Molecular Formula | C25Cl2F2N3O1S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.783 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 34 |
| LogP | 6.607 |
| Activity (Ki) in nM | 2.3988 |
| Polar Surface Area (PSA) | 79.13 |
| 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 | 0.679 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.32 |
| Ilogp | 4.53 |
| Xlogp3 | 6.2 |
| Wlogp | 7.8 |
| Mlogp | 3.91 |
| Silicos-it log p | 8.31 |
| Consensus log p | 6.15 |
| Esol log s | -6.91 |
| Esol solubility (mg/ml) | 0.0000636 |
| Esol solubility (mol/l) | 0.00000012 |
| Esol class | Poorly sol |
| Ali log s | -7.65 |
| Ali solubility (mg/ml) | 0.0000118 |
| Ali solubility (mol/l) | 2.26E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.43 |
| Silicos-it solubility (mg/ml) | 1.92E-08 |
| Silicos-it solubility (mol/l) | 3.68E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.08 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 3.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.265 |
| Logd | 4.785 |
| Logp | 6.072 |
| F (20%) | 0.006 |
| F (30%) | 0.06 |
| Mdck | - |
| Ppb | 99.15% |
| Vdss | 1.466 |
| Fu | 1.39% |
| Cyp1a2-inh | 0.397 |
| Cyp1a2-sub | 0.805 |
| Cyp2c19-inh | 0.661 |
| Cyp2c19-sub | 0.068 |
| Cl | 5.737 |
| T12 | 0.02 |
| H-ht | 0.975 |
| Dili | 0.968 |
| Roa | 0.627 |
| Fdamdd | 0.398 |
| Skinsen | 0.026 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.072 |
| Bcf | 2.507 |
| Igc50 | 5.155 |
| Lc50 | 6.95 |
| Lc50dm | 6.285 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.742 |
| Nr-ahr | 0.093 |
| Nr-aromatase | 0.929 |
| Nr-er | 0.326 |
| Nr-er-lbd | 0.19 |
| Nr-ppar-gamma | 0.8 |
| Sr-are | 0.916 |
| Sr-atad5 | 0.086 |
| Sr-hse | 0.898 |
| Sr-mmp | 0.949 |
| Sr-p53 | 0.979 |
| Vol | 483.212 |
| Dense | 1.078 |
| Flex | 0.28 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.35 |
| Synth | 2.88 |
| Fsp3 | 0.32 |
| Mce-18 | 59.091 |
| Natural product-likeness | -0.672 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |