| General Information | |
|---|---|
| ZINC ID | ZINC000036294588 |
| Molecular Weight (Da) | 353 |
| SMILES | CCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccccc1 |
| Molecular Formula | C25N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.507 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 6.353 |
| Activity (Ki) in nM | 60.256 |
| 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 | 1.246 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.16 |
| Ilogp | 3.94 |
| Xlogp3 | 6.1 |
| Wlogp | 6.34 |
| Mlogp | 4.09 |
| Silicos-it log p | 6.16 |
| Consensus log p | 5.33 |
| Esol log s | -6.05 |
| Esol solubility (mg/ml) | 0.000312 |
| Esol solubility (mol/l) | 0.00000088 |
| Esol class | Poorly sol |
| Ali log s | -6.34 |
| Ali solubility (mg/ml) | 0.00016 |
| Ali solubility (mol/l) | 0.00000045 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9 |
| Silicos-it solubility (mg/ml) | 0.00000035 |
| Silicos-it solubility (mol/l) | 0 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.13 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.699 |
| Logd | 4.94 |
| Logp | 6.299 |
| F (20%) | 0.889 |
| F (30%) | 0.909 |
| Mdck | - |
| Ppb | 99.70% |
| Vdss | 0.894 |
| Fu | 0.55% |
| Cyp1a2-inh | 0.839 |
| Cyp1a2-sub | 0.202 |
| Cyp2c19-inh | 0.68 |
| Cyp2c19-sub | 0.06 |
| Cl | 4.202 |
| T12 | 0.048 |
| H-ht | 0.054 |
| Dili | 0.937 |
| Roa | 0.244 |
| Fdamdd | 0.407 |
| Skinsen | 0.315 |
| Ec | 0.003 |
| Ei | 0.753 |
| Respiratory | 0.244 |
| Bcf | 2.624 |
| Igc50 | 5.334 |
| Lc50 | 6.311 |
| Lc50dm | 6.285 |
| Nr-ar | 0.081 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.652 |
| Nr-aromatase | 0.894 |
| Nr-er | 0.917 |
| Nr-er-lbd | 0.777 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.864 |
| Sr-atad5 | 0.391 |
| Sr-hse | 0.051 |
| Sr-mmp | 0.835 |
| Sr-p53 | 0.242 |
| Vol | 397.516 |
| Dense | 0.888 |
| Flex | 0.261 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.371 |
| Synth | 2.112 |
| Fsp3 | 0.16 |
| Mce-18 | 20 |
| Natural product-likeness | -0.743 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |