| General Information | |
|---|---|
| ZINC ID | phenylacetylrinvanil |
| Molecular Weight (Da) | 551 |
| SMILES | CCCCCC[C@@H](OC(=O)Cc1ccccc1)C/C=C/CCCCCCCC(=O)NCc1ccc(c(c1)OC)O |
| Molecular Formula | C34H49NO5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 164.36 |
| HBA | 6 |
| HBD | 2 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 40 |
| LogP | 7.67 |
| Activity (Ki) in nM | 301.995 |
| Polar Surface Area (PSA) | 84.86 |
| 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 | 0.96184444 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.53 |
| Ilogp | 6.19 |
| Xlogp3 | 8.77 |
| Wlogp | 7.67 |
| Mlogp | 4.82 |
| Silicos-it log p | 9.06 |
| Consensus log p | 7.3 |
| Esol log s | -7.49 |
| Esol solubility (mg/ml) | 1.79E-05 |
| Esol solubility (mol/l) | 3.24E-08 |
| Esol class | Poorly sol |
| Ali log s | -10.43 |
| Ali solubility (mg/ml) | 2.03E-08 |
| Ali solubility (mol/l) | 3.68E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -10.51 |
| Silicos-it solubility (mg/ml) | 1.69E-08 |
| Silicos-it solubility (mol/l) | 3.06E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.44 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 4 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.867 |
| Logd | 4.837 |
| Logp | 7.09 |
| F (20%) | 0.992 |
| F (30%) | 0.997 |
| Mdck | 2.78E-05 |
| Ppb | 100.62% |
| Vdss | 0.525 |
| Fu | 0.34% |
| Cyp1a2-inh | 0.113 |
| Cyp1a2-sub | 0.35 |
| Cyp2c19-inh | 0.814 |
| Cyp2c19-sub | 0.068 |
| Cl | 4.372 |
| T12 | 0.852 |
| H-ht | 0.594 |
| Dili | 0.159 |
| Roa | 0.026 |
| Fdamdd | 0.906 |
| Skinsen | 0.956 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.05 |
| Bcf | 1.289 |
| Igc50 | 5.696 |
| Lc50 | 3.398 |
| Lc50dm | 6.5 |
| Nr-ar | 0.719 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.078 |
| Nr-aromatase | 0.081 |
| Nr-er | 0.342 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.932 |
| Sr-are | 0.526 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.508 |
| Sr-mmp | 0.727 |
| Sr-p53 | 0.052 |
| Vol | 610.727 |
| Dense | 0.903 |
| Flex | 1.533 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.094 |
| Synth | 3.018 |
| Fsp3 | 0.529 |
| Mce-18 | 26 |
| Natural product-likeness | 0.615 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 1 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |