| General Information | |
|---|---|
| ZINC ID | ZINC000095579703 |
| Molecular Weight (Da) | 390 |
| SMILES | CCCCCC(=O)NC(NC(=O)CCCCC)c1ccc(N(CC)CC)cc1 |
| Molecular Formula | C23N3O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.891 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 28 |
| LogP | 5.28 |
| Activity (Ki) in nM | 13.49 |
| Polar Surface Area (PSA) | 61.44 |
| 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 | 0.47547 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 4.28 |
| Xlogp3 | 5.16 |
| Wlogp | 4.6 |
| Mlogp | 3.79 |
| Silicos-it log p | 4.89 |
| Consensus log p | 4.54 |
| Esol log s | -4.61 |
| Esol solubility (mg/ml) | 9.59E-03 |
| Esol solubility (mol/l) | 2.46E-05 |
| Esol class | Moderately |
| Ali log s | -6.2 |
| Ali solubility (mg/ml) | 2.48E-04 |
| Ali solubility (mol/l) | 6.37E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.31 |
| Silicos-it solubility (mg/ml) | 1.91E-05 |
| Silicos-it solubility (mol/l) | 4.90E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.01 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.85 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.279 |
| Logd | 4.399 |
| Logp | 4.807 |
| F (20%) | 0.093 |
| F (30%) | 0.878 |
| Mdck | 1.46E-05 |
| Ppb | 0.9667 |
| Vdss | 0.541 |
| Fu | 0.028 |
| Cyp1a2-inh | 0.133 |
| Cyp1a2-sub | 0.422 |
| Cyp2c19-inh | 0.776 |
| Cyp2c19-sub | 0.782 |
| Cl | 7.825 |
| T12 | 0.573 |
| H-ht | 0.2 |
| Dili | 0.123 |
| Roa | 0.055 |
| Fdamdd | 0.2 |
| Skinsen | 0.403 |
| Ec | 0.003 |
| Ei | 0.03 |
| Respiratory | 0.389 |
| Bcf | 0.678 |
| Igc50 | 4.121 |
| Lc50 | 3.913 |
| Lc50dm | 5.611 |
| Nr-ar | 0.564 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.133 |
| Nr-aromatase | 0.047 |
| Nr-er | 0.289 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.327 |
| Sr-are | 0.313 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.1 |
| Sr-mmp | 0.412 |
| Sr-p53 | 0.053 |
| Vol | 435.196 |
| Dense | 0.895 |
| Flex | 8 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.35 |
| Fsp3 | 2.348 |
| Mce-18 | 0.652 |
| Natural product-likeness | 9 |
| Alarm nmr | -0.617 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |