| General Information | |
|---|---|
| ZINC ID | ZINC000028864496 |
| Molecular Weight (Da) | 362 |
| SMILES | CCCCCn1cc(NC(=O)CCc2ccccc2)c(=O)c2ccccc21 |
| Molecular Formula | C23N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.184 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 27 |
| LogP | 5.177 |
| Activity (Ki) in nM | 1122.018 |
| 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 | 1.07575297 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.41 |
| Xlogp3 | 4.76 |
| Wlogp | 4.57 |
| Mlogp | 2.99 |
| Silicos-it log p | 5.01 |
| Consensus log p | 4.15 |
| Esol log s | -4.93 |
| Esol solubility (mg/ml) | 4.25E-03 |
| Esol solubility (mol/l) | 1.17E-05 |
| Esol class | Moderately |
| Ali log s | -5.56 |
| Ali solubility (mg/ml) | 9.90E-04 |
| Ali solubility (mol/l) | 2.73E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.07 |
| Silicos-it solubility (mg/ml) | 3.11E-06 |
| Silicos-it solubility (mol/l) | 8.57E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.13 |
| 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 | 3 |
| Synthetic accessibility | 2.85 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.731 |
| Logd | 3.699 |
| Logp | 4.208 |
| F (20%) | 0.918 |
| F (30%) | 0.993 |
| Mdck | 1.81E-05 |
| Ppb | 0.9543 |
| Vdss | 1.882 |
| Fu | 0.0238 |
| Cyp1a2-inh | 0.663 |
| Cyp1a2-sub | 0.696 |
| Cyp2c19-inh | 0.901 |
| Cyp2c19-sub | 0.121 |
| Cl | 2.21 |
| T12 | 0.286 |
| H-ht | 0.545 |
| Dili | 0.776 |
| Roa | 0.472 |
| Fdamdd | 0.402 |
| Skinsen | 0.772 |
| Ec | 0.003 |
| Ei | 0.055 |
| Respiratory | 0.187 |
| Bcf | 1.247 |
| Igc50 | 4.666 |
| Lc50 | 5.389 |
| Lc50dm | 5.484 |
| Nr-ar | 0.505 |
| Nr-ar-lbd | 0.021 |
| Nr-ahr | 0.847 |
| Nr-aromatase | 0.398 |
| Nr-er | 0.247 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.081 |
| Sr-are | 0.408 |
| Sr-atad5 | 0.109 |
| Sr-hse | 0.053 |
| Sr-mmp | 0.377 |
| Sr-p53 | 0.231 |
| Vol | 396.541 |
| Dense | 0.913 |
| Flex | 19 |
| Nstereo | 0.474 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.587 |
| Fsp3 | 2.034 |
| Mce-18 | 0.304 |
| Natural product-likeness | 16 |
| Alarm nmr | -0.915 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |