| General Information | |
|---|---|
| ZINC ID | ZINC000013797935 |
| Molecular Weight (Da) | 376 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCCOC(=O)NCCC |
| Molecular Formula | C24N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.214 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 27 |
| LogP | 7.933 |
| Activity (Ki) in nM | 467.735 |
| Polar Surface Area (PSA) | 38.33 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.82809585 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.62 |
| Ilogp | 4.25 |
| Xlogp3 | 5.92 |
| Wlogp | 7.27 |
| Mlogp | 3.84 |
| Silicos-it log p | 5.43 |
| Consensus log p | 4.98 |
| Esol log s | -6.55 |
| Esol solubility (mg/ml) | 0.000132 |
| Esol solubility (mol/l) | 0.00000028 |
| Esol class | Poorly sol |
| Ali log s | -6.96 |
| Ali solubility (mg/ml) | 0.0000512 |
| Ali solubility (mol/l) | 0.0000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.49 |
| Silicos-it solubility (mg/ml) | 0.0000015 |
| Silicos-it solubility (mol/l) | 3.20E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.96 |
| Lipinski number of violations | 0 |
| 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 | 2 |
| Synthetic accessibility | 6.03 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.62 |
| Logd | 4.181 |
| Logp | 4.126 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 99.47% |
| Vdss | 2.312 |
| Fu | 1.45% |
| Cyp1a2-inh | 0.301 |
| Cyp1a2-sub | 0.819 |
| Cyp2c19-inh | 0.494 |
| Cyp2c19-sub | 0.307 |
| Cl | 3.699 |
| T12 | 0.931 |
| H-ht | 0.174 |
| Dili | 0.016 |
| Roa | 0.008 |
| Fdamdd | 0.135 |
| Skinsen | 0.964 |
| Ec | 0.003 |
| Ei | 0.026 |
| Respiratory | 0.753 |
| Bcf | 1.091 |
| Igc50 | 5.351 |
| Lc50 | 2.759 |
| Lc50dm | 4.77 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.002 |
| Nr-aromatase | 0.089 |
| Nr-er | 0.237 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.33 |
| Sr-are | 0.712 |
| Sr-atad5 | 0.041 |
| Sr-hse | 0.956 |
| Sr-mmp | 0.392 |
| Sr-p53 | 0.253 |
| Vol | 439.055 |
| Dense | 0.855 |
| Flex | 3.8 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.214 |
| Synth | 2.818 |
| Fsp3 | 0.625 |
| Mce-18 | 0 |
| Natural product-likeness | 0.32 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |