| General Information | |
|---|---|
| ZINC ID | ZINC000066260142 |
| Molecular Weight (Da) | 383 |
| SMILES | CCCCCn1cc(C(=O)NC2CCCCC2)c(=S)cc1-c1ccccc1 |
| Molecular Formula | C23N2O1S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.946 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 27 |
| LogP | 6.477 |
| Activity (Ki) in nM | 26.915 |
| Polar Surface Area (PSA) | 66.12 |
| 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 | 1.12652015 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 3.99 |
| Xlogp3 | 5.6 |
| Wlogp | 6.14 |
| Mlogp | 3.76 |
| Silicos-it log p | 6.34 |
| Consensus log p | 5.17 |
| Esol log s | -5.54 |
| Esol solubility (mg/ml) | 1.10E-03 |
| Esol solubility (mol/l) | 2.88E-06 |
| Esol class | Moderately |
| Ali log s | -6.75 |
| Ali solubility (mg/ml) | 6.79E-05 |
| Ali solubility (mol/l) | 1.77E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.21 |
| Silicos-it solubility (mg/ml) | 2.38E-05 |
| Silicos-it solubility (mol/l) | 6.22E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.66 |
| Lipinski number of violations | 0 |
| 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 | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.16 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.682 |
| Logd | 4.649 |
| Logp | 5.644 |
| F (20%) | 0.93 |
| F (30%) | 0.954 |
| Mdck | 1.29E-05 |
| Ppb | 0.9685 |
| Vdss | 1.961 |
| Fu | 0.0117 |
| Cyp1a2-inh | 0.44 |
| Cyp1a2-sub | 0.231 |
| Cyp2c19-inh | 0.771 |
| Cyp2c19-sub | 0.068 |
| Cl | 5.327 |
| T12 | 0.051 |
| H-ht | 0.362 |
| Dili | 0.85 |
| Roa | 0.611 |
| Fdamdd | 0.634 |
| Skinsen | 0.636 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.408 |
| Bcf | 1.328 |
| Igc50 | 5.102 |
| Lc50 | 5.801 |
| Lc50dm | 5.372 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.719 |
| Nr-aromatase | 0.939 |
| Nr-er | 0.542 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.965 |
| Sr-are | 0.912 |
| Sr-atad5 | 0.37 |
| Sr-hse | 0.943 |
| Sr-mmp | 0.949 |
| Sr-p53 | 0.924 |
| Vol | 411.532 |
| Dense | 0.929 |
| Flex | 20 |
| Nstereo | 0.4 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.461 |
| Fsp3 | 2.44 |
| Mce-18 | 0.478 |
| Natural product-likeness | 37.647 |
| Alarm nmr | -0.904 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |