| General Information | |
|---|---|
| ZINC ID | ZINC000028462272 |
| Molecular Weight (Da) | 333 |
| SMILES | CCCCCn1c(C)c(C(=O)Cc2ccc(C)cc2)c2ccccc21 |
| Molecular Formula | C23N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.462 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 25 |
| LogP | 6.095 |
| Activity (Ki) in nM | 741.31 |
| Polar Surface Area (PSA) | 22 |
| 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 | 1.27046966 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.96 |
| Xlogp3 | 5.72 |
| Wlogp | 5.87 |
| Mlogp | 4.16 |
| Silicos-it log p | 6.37 |
| Consensus log p | 5.22 |
| Esol log s | -5.49 |
| Esol solubility (mg/ml) | 0.00107 |
| Esol solubility (mol/l) | 0.00000321 |
| Esol class | Moderately |
| Ali log s | -5.95 |
| Ali solubility (mg/ml) | 0.000375 |
| Ali solubility (mol/l) | 0.00000113 |
| Ali class | Moderately |
| Silicos-it logsw | -8.08 |
| Silicos-it solubility (mg/ml) | 0.00000277 |
| Silicos-it solubility (mol/l) | 8.32E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.27 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.859 |
| Logd | 4.787 |
| Logp | 5.994 |
| F (20%) | 0.105 |
| F (30%) | 0.831 |
| Mdck | - |
| Ppb | 97.35% |
| Vdss | 0.706 |
| Fu | 1.21% |
| Cyp1a2-inh | 0.533 |
| Cyp1a2-sub | 0.884 |
| Cyp2c19-inh | 0.884 |
| Cyp2c19-sub | 0.307 |
| Cl | 8.037 |
| T12 | 0.04 |
| H-ht | 0.184 |
| Dili | 0.898 |
| Roa | 0.228 |
| Fdamdd | 0.878 |
| Skinsen | 0.068 |
| Ec | 0.003 |
| Ei | 0.321 |
| Respiratory | 0.435 |
| Bcf | 2.652 |
| Igc50 | 5.216 |
| Lc50 | 6.782 |
| Lc50dm | 6.299 |
| Nr-ar | 0.031 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.459 |
| Nr-aromatase | 0.028 |
| Nr-er | 0.566 |
| Nr-er-lbd | 0.039 |
| Nr-ppar-gamma | 0.054 |
| Sr-are | 0.179 |
| Sr-atad5 | 0.031 |
| Sr-hse | 0.132 |
| Sr-mmp | 0.294 |
| Sr-p53 | 0.012 |
| Vol | 379.39 |
| Dense | 0.878 |
| Flex | 0.412 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.391 |
| Synth | 2.001 |
| Fsp3 | 0.348 |
| Mce-18 | 17 |
| Natural product-likeness | -0.792 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |