| General Information | |
|---|---|
| ZINC ID | ZINC000028902936 |
| Molecular Weight (Da) | 486 |
| SMILES | N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Sc1ccc(F)cc1 |
| Molecular Formula | C24Cl3F1N2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.168 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 8.883 |
| Activity (Ki) in nM | 5248.075 |
| Polar Surface Area (PSA) | 61.98 |
| 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 | 1.23768663 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0 |
| Ilogp | 4.08 |
| Xlogp3 | 8.25 |
| Wlogp | 8.96 |
| Mlogp | 6.13 |
| Silicos-it log p | 8.5 |
| Consensus log p | 7.18 |
| Esol log s | -8.36 |
| Esol solubility (mg/ml) | 0.00000213 |
| Esol solubility (mol/l) | 4.38E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.41 |
| Ali solubility (mg/ml) | 0.00000018 |
| Ali solubility (mol/l) | 3.86E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.74 |
| Silicos-it solubility (mg/ml) | 8.90E-10 |
| Silicos-it solubility (mol/l) | 1.83E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.41 |
| 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 | 2 |
| Synthetic accessibility | 3.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.763 |
| Logd | 4.413 |
| Logp | 7.258 |
| F (20%) | 0.013 |
| F (30%) | 0.391 |
| Mdck | 8.51E-06 |
| Ppb | 1.0428 |
| Vdss | 0.451 |
| Fu | 0.0077 |
| Cyp1a2-inh | 0.884 |
| Cyp1a2-sub | 0.191 |
| Cyp2c19-inh | 0.769 |
| Cyp2c19-sub | 0.055 |
| Cl | 6.709 |
| T12 | 0.005 |
| H-ht | 0.649 |
| Dili | 0.957 |
| Roa | 0.074 |
| Fdamdd | 0.92 |
| Skinsen | 0.037 |
| Ec | 0.003 |
| Ei | 0.772 |
| Respiratory | 0.037 |
| Bcf | 2.91 |
| Igc50 | 5.757 |
| Lc50 | 6.951 |
| Lc50dm | 7.238 |
| Nr-ar | 0.026 |
| Nr-ar-lbd | 0.808 |
| Nr-ahr | 0.571 |
| Nr-aromatase | 0.794 |
| Nr-er | 0.441 |
| Nr-er-lbd | 0.29 |
| Nr-ppar-gamma | 0.876 |
| Sr-are | 0.9 |
| Sr-atad5 | 0.034 |
| Sr-hse | 0.784 |
| Sr-mmp | 0.932 |
| Sr-p53 | 0.963 |
| Vol | 444.727 |
| Dense | 1.088 |
| Flex | 0.16 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.29 |
| Synth | 2.384 |
| Fsp3 | 0 |
| Mce-18 | 23 |
| Natural product-likeness | -1.534 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |