| General Information | |
|---|---|
| ZINC ID | ZINC000040939984 |
| Molecular Weight (Da) | 473 |
| SMILES | O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2 |
| Molecular Formula | C27Cl1F1N2O1S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.102 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 33 |
| LogP | 7.021 |
| Activity (Ki) in nM | 10 |
| Polar Surface Area (PSA) | 66.76 |
| 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 | 1.098 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.04 |
| Ilogp | 3.99 |
| Xlogp3 | 6.64 |
| Wlogp | 6.93 |
| Mlogp | 5.79 |
| Silicos-it log p | 7.68 |
| Consensus log p | 6.21 |
| Esol log s | -7.16 |
| Esol solubility (mg/ml) | 0.0000324 |
| Esol solubility (mol/l) | 6.86E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.84 |
| Ali solubility (mg/ml) | 0.00000678 |
| Ali solubility (mol/l) | 1.43E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.52 |
| Silicos-it solubility (mg/ml) | 1.44E-09 |
| Silicos-it solubility (mol/l) | 3.05E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.47 |
| 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 | 3.77 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.626 |
| Logd | 4.188 |
| Logp | 5.742 |
| F (20%) | 0.003 |
| F (30%) | 0.063 |
| Mdck | - |
| Ppb | 101.19% |
| Vdss | 0.85 |
| Fu | 0.45% |
| Cyp1a2-inh | 0.674 |
| Cyp1a2-sub | 0.633 |
| Cyp2c19-inh | 0.899 |
| Cyp2c19-sub | 0.07 |
| Cl | 0.765 |
| T12 | 0.013 |
| H-ht | 0.257 |
| Dili | 0.974 |
| Roa | 0.096 |
| Fdamdd | 0.993 |
| Skinsen | 0.042 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.053 |
| Bcf | 2.627 |
| Igc50 | 5.629 |
| Lc50 | 5.995 |
| Lc50dm | 6.931 |
| Nr-ar | 0.04 |
| Nr-ar-lbd | 0.017 |
| Nr-ahr | 0.788 |
| Nr-aromatase | 0.844 |
| Nr-er | 0.55 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.833 |
| Sr-are | 0.748 |
| Sr-atad5 | 0.074 |
| Sr-hse | 0.046 |
| Sr-mmp | 0.929 |
| Sr-p53 | 0.715 |
| Vol | 466.427 |
| Dense | 1.012 |
| Flex | 0.167 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.304 |
| Synth | 2.354 |
| Fsp3 | 0.037 |
| Mce-18 | 52 |
| Natural product-likeness | -1.445 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |