| General Information | |
|---|---|
| ZINC ID | ZINC000066260141 |
| Molecular Weight (Da) | 435 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=S)cc1-c1ccccc1 |
| Molecular Formula | C27N2O1S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.548 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 6.762 |
| Activity (Ki) in nM | 16.982 |
| 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 | 1.08204317 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.56 |
| Ilogp | 4.42 |
| Xlogp3 | 6.47 |
| Wlogp | 6.77 |
| Mlogp | 4.58 |
| Silicos-it log p | 6.9 |
| Consensus log p | 5.83 |
| Esol log s | -6.37 |
| Esol solubility (mg/ml) | 1.86E-04 |
| Esol solubility (mol/l) | 4.27E-07 |
| Esol class | Poorly sol |
| Ali log s | -7.65 |
| Ali solubility (mg/ml) | 9.65E-06 |
| Ali solubility (mol/l) | 2.22E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.79 |
| Silicos-it solubility (mg/ml) | 7.05E-06 |
| Silicos-it solubility (mol/l) | 1.62E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.36 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 5.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.285 |
| Logd | 5.26 |
| Logp | 6.202 |
| F (20%) | 0.098 |
| F (30%) | 0.021 |
| Mdck | 2.09E-05 |
| Ppb | 0.9665 |
| Vdss | 1.354 |
| Fu | 0.0145 |
| Cyp1a2-inh | 0.15 |
| Cyp1a2-sub | 0.142 |
| Cyp2c19-inh | 0.71 |
| Cyp2c19-sub | 0.069 |
| Cl | 4.043 |
| T12 | 0.014 |
| H-ht | 0.451 |
| Dili | 0.38 |
| Roa | 0.174 |
| Fdamdd | 0.682 |
| Skinsen | 0.112 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.759 |
| Bcf | 3.081 |
| Igc50 | 5.191 |
| Lc50 | 6.199 |
| Lc50dm | 6.427 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.909 |
| Nr-aromatase | 0.946 |
| Nr-er | 0.294 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.617 |
| Sr-are | 0.849 |
| Sr-atad5 | 0.019 |
| Sr-hse | 0.974 |
| Sr-mmp | 0.93 |
| Sr-p53 | 0.949 |
| Vol | 463.603 |
| Dense | 0.937 |
| Flex | 26 |
| Nstereo | 0.308 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.385 |
| Fsp3 | 3.874 |
| Mce-18 | 0.556 |
| Natural product-likeness | 66.857 |
| Alarm nmr | -0.806 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |