| General Information | |
|---|---|
| ZINC ID | ZINC000299855929 |
| Molecular Weight (Da) | 342 |
| SMILES | CC1CCC(NC(=O)c2cc3ccccc3n(CCCO)c2=O)CC1 |
| Molecular Formula | C20N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.059 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 3.048 |
| Activity (Ki) in nM | 36.308 |
| Polar Surface Area (PSA) | 71.33 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.95980358 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.5 |
| Ilogp | 2.82 |
| Xlogp3 | 2.74 |
| Wlogp | 2.69 |
| Mlogp | 2.54 |
| Silicos-it log p | 3.03 |
| Consensus log p | 2.77 |
| Esol log s | -3.59 |
| Esol solubility (mg/ml) | 0.0882 |
| Esol solubility (mol/l) | 0.000257 |
| Esol class | Soluble |
| Ali log s | -3.89 |
| Ali solubility (mg/ml) | 0.0439 |
| Ali solubility (mol/l) | 0.000128 |
| Ali class | Soluble |
| Silicos-it logsw | -4.98 |
| Silicos-it solubility (mg/ml) | 0.00358 |
| Silicos-it solubility (mol/l) | 0.0000104 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.44 |
| 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 | 0 |
| Synthetic accessibility | 3.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.815 |
| Logd | 2.897 |
| Logp | 2.932 |
| F (20%) | 0.61 |
| F (30%) | 0.989 |
| Mdck | 2.46E-05 |
| Ppb | 0.7985 |
| Vdss | 1.157 |
| Fu | 0.0954 |
| Cyp1a2-inh | 0.621 |
| Cyp1a2-sub | 0.101 |
| Cyp2c19-inh | 0.617 |
| Cyp2c19-sub | 0.226 |
| Cl | 6.176 |
| T12 | 0.173 |
| H-ht | 0.845 |
| Dili | 0.457 |
| Roa | 0.243 |
| Fdamdd | 0.698 |
| Skinsen | 0.287 |
| Ec | 0.003 |
| Ei | 0.039 |
| Respiratory | 0.487 |
| Bcf | 0.775 |
| Igc50 | 3.468 |
| Lc50 | 4.096 |
| Lc50dm | 4.066 |
| Nr-ar | 0.136 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.693 |
| Nr-aromatase | 0.329 |
| Nr-er | 0.212 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.048 |
| Sr-are | 0.295 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.43 |
| Sr-mmp | 0.214 |
| Sr-p53 | 0.608 |
| Vol | 361.352 |
| Dense | 0.947 |
| Flex | 0.316 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.877 |
| Synth | 2.193 |
| Fsp3 | 0.5 |
| Mce-18 | 40.8 |
| Natural product-likeness | -0.964 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |