| General Information | |
|---|---|
| ZINC ID | ZINC000066252165 |
| Molecular Weight (Da) | 415 |
| SMILES | CCCCCn1cc(C(=O)N[C@H]2CCCc3ccccc32)c(=O)cc1-c1ccccc1 |
| Molecular Formula | C27N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.736 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 6.319 |
| Activity (Ki) in nM | 60.256 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 1.09358406 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.33 |
| Ilogp | 4.33 |
| Xlogp3 | 5.47 |
| Wlogp | 5.19 |
| Mlogp | 3.51 |
| Silicos-it log p | 5.77 |
| Consensus log p | 4.85 |
| Esol log s | -5.76 |
| Esol solubility (mg/ml) | 7.24E-04 |
| Esol solubility (mol/l) | 1.75E-06 |
| Esol class | Moderately |
| Ali log s | -6.3 |
| Ali solubility (mg/ml) | 2.08E-04 |
| Ali solubility (mol/l) | 5.01E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.94 |
| Silicos-it solubility (mg/ml) | 4.81E-07 |
| Silicos-it solubility (mol/l) | 1.16E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.94 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 3 |
| Synthetic accessibility | 3.77 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.123 |
| Logd | 4.252 |
| Logp | 5.594 |
| F (20%) | 0.897 |
| F (30%) | 0.999 |
| Mdck | 1.66E-05 |
| Ppb | 0.969 |
| Vdss | 2.326 |
| Fu | 0.0138 |
| Cyp1a2-inh | 0.348 |
| Cyp1a2-sub | 0.464 |
| Cyp2c19-inh | 0.709 |
| Cyp2c19-sub | 0.064 |
| Cl | 3.357 |
| T12 | 0.083 |
| H-ht | 0.888 |
| Dili | 0.768 |
| Roa | 0.787 |
| Fdamdd | 0.939 |
| Skinsen | 0.308 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.323 |
| Bcf | 1.511 |
| Igc50 | 5.133 |
| Lc50 | 6.133 |
| Lc50dm | 5.957 |
| Nr-ar | 0.028 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.588 |
| Nr-aromatase | 0.949 |
| Nr-er | 0.69 |
| Nr-er-lbd | 0.066 |
| Nr-ppar-gamma | 0.953 |
| Sr-are | 0.741 |
| Sr-atad5 | 0.493 |
| Sr-hse | 0.709 |
| Sr-mmp | 0.892 |
| Sr-p53 | 0.842 |
| Vol | 454.532 |
| Dense | 0.911 |
| Flex | 25 |
| Nstereo | 0.32 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.518 |
| Fsp3 | 2.816 |
| Mce-18 | 0.333 |
| Natural product-likeness | 67.667 |
| Alarm nmr | -0.524 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |