| General Information | |
|---|---|
| ZINC ID | ZINC000036294794 |
| Molecular Weight (Da) | 388 |
| SMILES | CCCCCCCC/C=CCCCCCCCC(=O)Nc1ccc(OC)cc1 |
| Molecular Formula | C25N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.362 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 28 |
| LogP | 7.999 |
| Activity (Ki) in nM | 1513.56 |
| 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 | 0.86306148 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.64 |
| Ilogp | 5.46 |
| Xlogp3 | 8.55 |
| Wlogp | 7.48 |
| Mlogp | 5.08 |
| Silicos-it log p | 7.68 |
| Consensus log p | 6.85 |
| Esol log s | -6.6 |
| Esol solubility (mg/ml) | 0.0000973 |
| Esol solubility (mol/l) | 0.00000025 |
| Esol class | Poorly sol |
| Ali log s | -9.23 |
| Ali solubility (mg/ml) | 0.00000022 |
| Ali solubility (mol/l) | 5.91E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.6 |
| Silicos-it solubility (mg/ml) | 0.00000097 |
| Silicos-it solubility (mol/l) | 2.51E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.59 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.257 |
| Logd | 4.849 |
| Logp | 7.421 |
| F (20%) | 0.978 |
| F (30%) | 0.998 |
| Mdck | - |
| Ppb | 99.80% |
| Vdss | 3.101 |
| Fu | 0.80% |
| Cyp1a2-inh | 0.113 |
| Cyp1a2-sub | 0.448 |
| Cyp2c19-inh | 0.409 |
| Cyp2c19-sub | 0.179 |
| Cl | 4.998 |
| T12 | 0.615 |
| H-ht | 0.079 |
| Dili | 0.573 |
| Roa | 0.062 |
| Fdamdd | 0.046 |
| Skinsen | 0.969 |
| Ec | 0.015 |
| Ei | 0.868 |
| Respiratory | 0.882 |
| Bcf | 1.301 |
| Igc50 | 5.599 |
| Lc50 | 3.609 |
| Lc50dm | 5.964 |
| Nr-ar | 0.066 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.335 |
| Nr-aromatase | 0.339 |
| Nr-er | 0.443 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.591 |
| Sr-are | 0.365 |
| Sr-atad5 | 0.284 |
| Sr-hse | 0.706 |
| Sr-mmp | 0.594 |
| Sr-p53 | 0.069 |
| Vol | 447.795 |
| Dense | 0.865 |
| Flex | 2.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.22 |
| Synth | 2.025 |
| Fsp3 | 0.64 |
| Mce-18 | 6 |
| Natural product-likeness | -0.114 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |