| General Information | |
|---|---|
| ZINC ID | ZINC000027738200 |
| Molecular Weight (Da) | 372 |
| SMILES | CC/C=C/C/C=CC/C=CC/C=CC/C=CC/C=C/CCC(=O)NCCO |
| Molecular Formula | C24N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.4 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 27 |
| LogP | 5.501 |
| Activity (Ki) in nM | 323.594 |
| Polar Surface Area (PSA) | 49.33 |
| 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 | 0.72966212 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.46 |
| Ilogp | 4.24 |
| Xlogp3 | 5.42 |
| Wlogp | 5.57 |
| Mlogp | 3.12 |
| Silicos-it log p | 6.09 |
| Consensus log p | 4.67 |
| Esol log s | -5.46 |
| Esol solubility (mg/ml) | 0.00145 |
| Esol solubility (mol/l) | 0.00000343 |
| Esol class | Moderately |
| Ali log s | -6.86 |
| Ali solubility (mg/ml) | 0.0000577 |
| Ali solubility (mol/l) | 0.00000013 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.12 |
| Silicos-it solubility (mg/ml) | 0.00000032 |
| Silicos-it solubility (mol/l) | 7.66E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.03 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 3.24 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.033 |
| Logd | 2.207 |
| Logp | 1.228 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 99.86% |
| Vdss | 0.619 |
| Fu | 0.70% |
| Cyp1a2-inh | 0.061 |
| Cyp1a2-sub | 0.214 |
| Cyp2c19-inh | 0.225 |
| Cyp2c19-sub | 0.067 |
| Cl | 2.551 |
| T12 | 0.941 |
| H-ht | 0.555 |
| Dili | 0.002 |
| Roa | 0 |
| Fdamdd | 0.711 |
| Skinsen | 0.97 |
| Ec | 0.003 |
| Ei | 0.044 |
| Respiratory | 0.918 |
| Bcf | 1.614 |
| Igc50 | 5.103 |
| Lc50 | 3.344 |
| Lc50dm | 4.733 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.004 |
| Nr-aromatase | 0.021 |
| Nr-er | 0.096 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.938 |
| Sr-are | 0.964 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.856 |
| Sr-mmp | 0.459 |
| Sr-p53 | 0.724 |
| Vol | 433.782 |
| Dense | 0.856 |
| Flex | 2.429 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.348 |
| Synth | 3.225 |
| Fsp3 | 0.458 |
| Mce-18 | 0 |
| Natural product-likeness | 0.581 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |