| General Information | |
|---|---|
| ZINC ID | ZINC000040939597 |
| Molecular Weight (Da) | 420 |
| SMILES | O=C(NN1CCCCC1)c1ccc2c(c1)N=C(C1CCCCC1)c1ccccc1S2 |
| Molecular Formula | C25N3O1S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.234 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 6.063 |
| Activity (Ki) in nM | 2.5119 |
| Polar Surface Area (PSA) | 70 |
| 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 | 1.072 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.44 |
| Ilogp | 3.8 |
| Xlogp3 | 5.91 |
| Wlogp | 5.22 |
| Mlogp | 4.94 |
| Silicos-it log p | 5.33 |
| Consensus log p | 5.04 |
| Esol log s | -6.2 |
| Esol solubility (mg/ml) | 0.000267 |
| Esol solubility (mol/l) | 0.00000063 |
| Esol class | Poorly sol |
| Ali log s | -7.15 |
| Ali solubility (mg/ml) | 0.0000294 |
| Ali solubility (mol/l) | 7.01E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.4 |
| Silicos-it solubility (mg/ml) | 0.0000169 |
| Silicos-it solubility (mol/l) | 4.02E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.66 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 4.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.97 |
| Logd | 4.527 |
| Logp | 5.702 |
| F (20%) | 0.844 |
| F (30%) | 0.112 |
| Mdck | - |
| Ppb | 98.73% |
| Vdss | 1.076 |
| Fu | 0.57% |
| Cyp1a2-inh | 0.151 |
| Cyp1a2-sub | 0.928 |
| Cyp2c19-inh | 0.83 |
| Cyp2c19-sub | 0.643 |
| Cl | 1.807 |
| T12 | 0.019 |
| H-ht | 0.428 |
| Dili | 0.941 |
| Roa | 0.244 |
| Fdamdd | 0.778 |
| Skinsen | 0.223 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.951 |
| Bcf | 1.375 |
| Igc50 | 5.437 |
| Lc50 | 4.643 |
| Lc50dm | 5.494 |
| Nr-ar | 0.036 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.872 |
| Nr-aromatase | 0.925 |
| Nr-er | 0.623 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.904 |
| Sr-are | 0.86 |
| Sr-atad5 | 0.046 |
| Sr-hse | 0.871 |
| Sr-mmp | 0.964 |
| Sr-p53 | 0.876 |
| Vol | 437.372 |
| Dense | 0.958 |
| Flex | 0.133 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.665 |
| Synth | 2.712 |
| Fsp3 | 0.44 |
| Mce-18 | 62.667 |
| Natural product-likeness | -0.913 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |