| General Information | |
|---|---|
| ZINC ID | ZINC000040939789 |
| Molecular Weight (Da) | 421 |
| SMILES | CC(C)CNC(=O)c1ccc2c(c1)N=C(c1cccc(Cl)c1)c1ccccc1S2 |
| Molecular Formula | C24Cl1N2O1S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.017 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 6.424 |
| Activity (Ki) in nM | 2.5119 |
| 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 | 1.015 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.17 |
| Ilogp | 4.01 |
| Xlogp3 | 6.37 |
| Wlogp | 5.98 |
| Mlogp | 5.03 |
| Silicos-it log p | 6.84 |
| Consensus log p | 5.65 |
| Esol log s | -6.59 |
| Esol solubility (mg/ml) | 0.000108 |
| Esol solubility (mol/l) | 0.00000025 |
| Esol class | Poorly sol |
| Ali log s | -7.56 |
| Ali solubility (mg/ml) | 0.0000115 |
| Ali solubility (mol/l) | 2.73E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.59 |
| Silicos-it solubility (mg/ml) | 0.0000001 |
| Silicos-it solubility (mol/l) | 2.55E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.35 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.71 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.499 |
| Logd | 4.564 |
| Logp | 5.538 |
| F (20%) | 0.005 |
| F (30%) | 0.238 |
| Mdck | - |
| Ppb | 98.60% |
| Vdss | 0.913 |
| Fu | 0.59% |
| Cyp1a2-inh | 0.614 |
| Cyp1a2-sub | 0.811 |
| Cyp2c19-inh | 0.931 |
| Cyp2c19-sub | 0.189 |
| Cl | 0.787 |
| T12 | 0.031 |
| H-ht | 0.234 |
| Dili | 0.974 |
| Roa | 0.133 |
| Fdamdd | 0.983 |
| Skinsen | 0.056 |
| Ec | 0.003 |
| Ei | 0.023 |
| Respiratory | 0.098 |
| Bcf | 2.749 |
| Igc50 | 5.533 |
| Lc50 | 6.116 |
| Lc50dm | 6.044 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.893 |
| Nr-aromatase | 0.894 |
| Nr-er | 0.706 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.043 |
| Sr-are | 0.75 |
| Sr-atad5 | 0.12 |
| Sr-hse | 0.064 |
| Sr-mmp | 0.914 |
| Sr-p53 | 0.805 |
| Vol | 424.937 |
| Dense | 0.989 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.417 |
| Synth | 2.404 |
| Fsp3 | 0.167 |
| Mce-18 | 44 |
| Natural product-likeness | -1.09 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |