| General Information | |
|---|---|
| ZINC ID | ZINC000036294778 |
| Molecular Weight (Da) | 446 |
| SMILES | CCCCCCCC/C=CCCCCCCCC(=O)NCCc1ccc(OC)cc1OC |
| Molecular Formula | C28N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 136.415 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 32 |
| LogP | 8.311 |
| Activity (Ki) in nM | 602.56 |
| Polar Surface Area (PSA) | 47.56 |
| 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 | 1.03248715 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 5.91 |
| Xlogp3 | 8.92 |
| Wlogp | 7.4 |
| Mlogp | 4.83 |
| Silicos-it log p | 8.66 |
| Consensus log p | 7.14 |
| Esol log s | -6.98 |
| Esol solubility (mg/ml) | 0.0000471 |
| Esol solubility (mol/l) | 0.0000001 |
| Esol class | Poorly sol |
| Ali log s | -9.81 |
| Ali solubility (mg/ml) | 6.96E-08 |
| Ali solubility (mol/l) | 1.56E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.49 |
| Silicos-it solubility (mg/ml) | 0.00000014 |
| Silicos-it solubility (mol/l) | 3.27E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.69 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 3.68 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.498 |
| Logd | 4.792 |
| Logp | 7.313 |
| F (20%) | 0.998 |
| F (30%) | 0.996 |
| Mdck | - |
| Ppb | 99.22% |
| Vdss | 2.731 |
| Fu | 0.87% |
| Cyp1a2-inh | 0.136 |
| Cyp1a2-sub | 0.861 |
| Cyp2c19-inh | 0.528 |
| Cyp2c19-sub | 0.438 |
| Cl | 5.73 |
| T12 | 0.717 |
| H-ht | 0.265 |
| Dili | 0.173 |
| Roa | 0.035 |
| Fdamdd | 0.161 |
| Skinsen | 0.967 |
| Ec | 0.003 |
| Ei | 0.039 |
| Respiratory | 0.796 |
| Bcf | 1.074 |
| Igc50 | 5.58 |
| Lc50 | 3.619 |
| Lc50dm | 5.808 |
| Nr-ar | 0.166 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.123 |
| Nr-aromatase | 0.174 |
| Nr-er | 0.323 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.085 |
| Sr-are | 0.491 |
| Sr-atad5 | 0.565 |
| Sr-hse | 0.513 |
| Sr-mmp | 0.267 |
| Sr-p53 | 0.063 |
| Vol | 508.473 |
| Dense | 0.876 |
| Flex | 2.625 |
| 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 | 0.168 |
| Synth | 2.278 |
| Fsp3 | 0.679 |
| Mce-18 | 7 |
| Natural product-likeness | 0.106 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |