| General Information | |
|---|---|
| ZINC ID | ZINC000009607949 |
| Molecular Weight (Da) | 452 |
| SMILES | CCCC1=Nc2cc(C(=O)NC3CCN(C(=O)OCC)CC3)ccc2Sc2ccccc21 |
| Molecular Formula | C25N3O3S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.015 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 4.913 |
| Activity (Ki) in nM | 316.228 |
| Polar Surface Area (PSA) | 96.3 |
| 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 | 0.9787622 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.55 |
| Xlogp3 | 4.41 |
| Wlogp | 4.66 |
| Mlogp | 3.63 |
| Silicos-it log p | 4.95 |
| Consensus log p | 4.24 |
| Esol log s | -5.17 |
| Esol solubility (mg/ml) | 0.00307 |
| Esol solubility (mol/l) | 0.0000068 |
| Esol class | Moderately |
| Ali log s | -6.15 |
| Ali solubility (mg/ml) | 0.00032 |
| Ali solubility (mol/l) | 0.0000007 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.38 |
| Silicos-it solubility (mg/ml) | 0.000019 |
| Silicos-it solubility (mol/l) | 4.21E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.92 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.516 |
| Logd | 3.969 |
| Logp | 4.567 |
| F (20%) | 0.003 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 96.73% |
| Vdss | 0.867 |
| Fu | 1.76% |
| Cyp1a2-inh | 0.341 |
| Cyp1a2-sub | 0.816 |
| Cyp2c19-inh | 0.882 |
| Cyp2c19-sub | 0.448 |
| Cl | 1.804 |
| T12 | 0.031 |
| H-ht | 0.833 |
| Dili | 0.905 |
| Roa | 0.765 |
| Fdamdd | 0.731 |
| Skinsen | 0.158 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.032 |
| Bcf | 0.999 |
| Igc50 | 5.018 |
| Lc50 | 5.042 |
| Lc50dm | 5.187 |
| Nr-ar | 0.115 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.823 |
| Nr-aromatase | 0.642 |
| Nr-er | 0.582 |
| Nr-er-lbd | 0.488 |
| Nr-ppar-gamma | 0.847 |
| Sr-are | 0.628 |
| Sr-atad5 | 0.067 |
| Sr-hse | 0.676 |
| Sr-mmp | 0.597 |
| Sr-p53 | 0.857 |
| Vol | 460.872 |
| Dense | 0.979 |
| Flex | 0.32 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.659 |
| Synth | 2.611 |
| Fsp3 | 0.4 |
| Mce-18 | 50.286 |
| Natural product-likeness | -1.242 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |