| General Information | |
|---|---|
| ZINC ID | ZINC000095553338 |
| Molecular Weight (Da) | 304 |
| SMILES | CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)cc1C |
| Molecular Formula | C18N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 87.091 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 22 |
| LogP | 3.914 |
| Activity (Ki) in nM | 24.547 |
| 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 | 0.86450511 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.57 |
| Xlogp3 | 3.74 |
| Wlogp | 3.41 |
| Mlogp | 2.03 |
| Silicos-it log p | 3.76 |
| Consensus log p | 3.3 |
| Esol log s | -3.82 |
| Esol solubility (mg/ml) | 4.57E-02 |
| Esol solubility (mol/l) | 1.50E-04 |
| Esol class | Soluble |
| Ali log s | -4.51 |
| Ali solubility (mg/ml) | 9.51E-03 |
| Ali solubility (mol/l) | 3.12E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.92 |
| Silicos-it solubility (mg/ml) | 3.63E-03 |
| Silicos-it solubility (mol/l) | 1.19E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.5 |
| 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 | 1 |
| Synthetic accessibility | 2.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.655 |
| Logd | 2.472 |
| Logp | 3.229 |
| F (20%) | 0.816 |
| F (30%) | 0.736 |
| Mdck | 2.41E-05 |
| Ppb | 0.7931 |
| Vdss | 1.312 |
| Fu | 0.1384 |
| Cyp1a2-inh | 0.348 |
| Cyp1a2-sub | 0.867 |
| Cyp2c19-inh | 0.639 |
| Cyp2c19-sub | 0.53 |
| Cl | 3.693 |
| T12 | 0.077 |
| H-ht | 0.258 |
| Dili | 0.491 |
| Roa | 0.176 |
| Fdamdd | 0.642 |
| Skinsen | 0.304 |
| Ec | 0.003 |
| Ei | 0.03 |
| Respiratory | 0.047 |
| Bcf | 0.441 |
| Igc50 | 3.901 |
| Lc50 | 3.984 |
| Lc50dm | 4.201 |
| Nr-ar | 0.114 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.053 |
| Nr-aromatase | 0.892 |
| Nr-er | 0.171 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.04 |
| Sr-are | 0.233 |
| Sr-atad5 | 0.019 |
| Sr-hse | 0.464 |
| Sr-mmp | 0.353 |
| Sr-p53 | 0.347 |
| Vol | 331.799 |
| Dense | 0.917 |
| Flex | 14 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.819 |
| Fsp3 | 2.279 |
| Mce-18 | 0.667 |
| Natural product-likeness | 28.8 |
| Alarm nmr | -0.887 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |