| General Information | |
|---|---|
| ZINC ID | ZINC000034946197 |
| Molecular Weight (Da) | 421 |
| SMILES | CCCCNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2 |
| Molecular Formula | C24H21Cl1N2O1S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.146 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 6.561 |
| Activity (Ki) in nM | 0.1995 |
| 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 | 18 |
| Fraction csp3 | 0.17 |
| Ilogp | 4.11 |
| Xlogp3 | 6.29 |
| Wlogp | 6.12 |
| Mlogp | 5.03 |
| Silicos-it log p | 7.01 |
| Consensus log p | 5.71 |
| Esol log s | -6.48 |
| Esol solubility (mg/ml) | 0.000141 |
| Esol solubility (mol/l) | 0.00000033 |
| Esol class | Poorly sol |
| Ali log s | -7.48 |
| Ali solubility (mg/ml) | 0.0000139 |
| Ali solubility (mol/l) | 3.31E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.97 |
| Silicos-it solubility (mg/ml) | 4.53E-08 |
| Silicos-it solubility (mol/l) | 1.08E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.4 |
| 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 | 3.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.086 |
| Logd | 4.418 |
| Logp | 5.584 |
| F (20%) | 0.007 |
| F (30%) | 0.895 |
| Mdck | - |
| Ppb | 98.56% |
| Vdss | 1.007 |
| Fu | 0.53% |
| Cyp1a2-inh | 0.73 |
| Cyp1a2-sub | 0.714 |
| Cyp2c19-inh | 0.921 |
| Cyp2c19-sub | 0.104 |
| Cl | 1.011 |
| T12 | 0.023 |
| H-ht | 0.262 |
| Dili | 0.978 |
| Roa | 0.074 |
| Fdamdd | 0.982 |
| Skinsen | 0.07 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.146 |
| Bcf | 2.634 |
| Igc50 | 5.536 |
| Lc50 | 6.043 |
| Lc50dm | 6.207 |
| Nr-ar | 0.159 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.857 |
| Nr-aromatase | 0.907 |
| Nr-er | 0.763 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.558 |
| Sr-are | 0.843 |
| Sr-atad5 | 0.663 |
| Sr-hse | 0.091 |
| Sr-mmp | 0.924 |
| Sr-p53 | 0.87 |
| Vol | 424.937 |
| Dense | 0.989 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.374 |
| Synth | 2.314 |
| Fsp3 | 0.167 |
| Mce-18 | 42 |
| Natural product-likeness | -1.056 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |