| General Information | |
|---|---|
| ZINC ID | ZINC000096929216 |
| Molecular Weight (Da) | 359 |
| SMILES | CCCCn1c2c(cc(C(=O)NC3CCCCC3)c1=O)CCCCCC2 |
| Molecular Formula | C22N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.614 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 5.698 |
| Activity (Ki) in nM | 0.2 |
| 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 | 0.699 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.73 |
| Ilogp | 3.7 |
| Xlogp3 | 4.77 |
| Wlogp | 4.37 |
| Mlogp | 3.75 |
| Silicos-it log p | 4.76 |
| Consensus log p | 4.27 |
| Esol log s | -4.84 |
| Esol solubility (mg/ml) | 0.00515 |
| Esol solubility (mol/l) | 0.0000144 |
| Esol class | Moderately |
| Ali log s | -5.57 |
| Ali solubility (mg/ml) | 0.000956 |
| Ali solubility (mol/l) | 0.00000267 |
| Ali class | Moderately |
| Silicos-it logsw | -5.77 |
| Silicos-it solubility (mg/ml) | 0.000613 |
| Silicos-it solubility (mol/l) | 0.00000171 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.1 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 2 |
| Synthetic accessibility | 3.41 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.994 |
| Logd | 4.178 |
| Logp | 5.605 |
| F (20%) | 0.901 |
| F (30%) | 0.999 |
| Mdck | 1.88E-05 |
| Ppb | 0.9708 |
| Vdss | 1.223 |
| Fu | 0.0131 |
| Cyp1a2-inh | 0.334 |
| Cyp1a2-sub | 0.402 |
| Cyp2c19-inh | 0.721 |
| Cyp2c19-sub | 0.143 |
| Cl | 4.172 |
| T12 | 0.064 |
| H-ht | 0.84 |
| Dili | 0.42 |
| Roa | 0.835 |
| Fdamdd | 0.773 |
| Skinsen | 0.677 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.325 |
| Bcf | 1.098 |
| Igc50 | 5.078 |
| Lc50 | 4.805 |
| Lc50dm | 5.368 |
| Nr-ar | 0.214 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.245 |
| Nr-aromatase | 0.794 |
| Nr-er | 0.325 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.96 |
| Sr-are | 0.518 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.395 |
| Sr-mmp | 0.77 |
| Sr-p53 | 0.693 |
| Vol | 392.427 |
| Dense | 0.913 |
| Flex | 0.286 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.85 |
| Synth | 2.323 |
| Fsp3 | 0.727 |
| Mce-18 | 42.105 |
| Natural product-likeness | -1.003 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |