| General Information | |
|---|---|
| ZINC ID | ZINC000299827137 |
| Molecular Weight (Da) | 390 |
| SMILES | C=CCNCCCCCCCCCCCOc1cc(O)cc(CCCCC)c1 |
| Molecular Formula | C25N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.264 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 28 |
| LogP | 7.913 |
| Activity (Ki) in nM | 1862.087 |
| Polar Surface Area (PSA) | 41.49 |
| 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 | 0.90292656 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 5.64 |
| Xlogp3 | 8.31 |
| Wlogp | 6.79 |
| Mlogp | 4.76 |
| Silicos-it log p | 7.83 |
| Consensus log p | 6.66 |
| Esol log s | -6.4 |
| Esol solubility (mg/ml) | 0.000157 |
| Esol solubility (mol/l) | 0.0000004 |
| Esol class | Poorly sol |
| Ali log s | -9.05 |
| Ali solubility (mg/ml) | 0.00000035 |
| Ali solubility (mol/l) | 9.00E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.86 |
| Silicos-it solubility (mg/ml) | 0.00000054 |
| Silicos-it solubility (mol/l) | 1.40E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.78 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.06 |
| Logd | 4.352 |
| Logp | 7.68 |
| F (20%) | 0.895 |
| F (30%) | 0.992 |
| Mdck | 1.37E-05 |
| Ppb | 0.9502 |
| Vdss | 1.978 |
| Fu | 0.0206 |
| Cyp1a2-inh | 0.4 |
| Cyp1a2-sub | 0.2 |
| Cyp2c19-inh | 0.698 |
| Cyp2c19-sub | 0.262 |
| Cl | 7.128 |
| T12 | 0.169 |
| H-ht | 0.423 |
| Dili | 0.022 |
| Roa | 0.082 |
| Fdamdd | 0.761 |
| Skinsen | 0.971 |
| Ec | 0.233 |
| Ei | 0.166 |
| Respiratory | 0.919 |
| Bcf | 1.744 |
| Igc50 | 5.609 |
| Lc50 | 5.838 |
| Lc50dm | 5.915 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.79 |
| Nr-aromatase | 0.246 |
| Nr-er | 0.691 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.677 |
| Sr-atad5 | 0.123 |
| Sr-hse | 0.771 |
| Sr-mmp | 0.949 |
| Sr-p53 | 0.154 |
| Vol | 450.431 |
| Dense | 0.864 |
| Flex | 2.714 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.202 |
| Synth | 2.361 |
| Fsp3 | 0.68 |
| Mce-18 | 6 |
| Natural product-likeness | 0.139 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |