| Pubchem ID | 49792915 |
|---|---|
| CAS | 8050-30-4 |
| IUPAC name | 2,3-dihydroxypropyl (1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate |
| Synonyms | - |
| Categories | Preservative |
| SMILES | CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)OCC(CO)O)C |
| InCheykey | InChI=1S/C23H36O4/c1-15(2)16-6-8-19-17(12-16)7-9-20-22(19,3)10-5-11-23(20,4)21(26)27-14-18(25)13-24/h7,12,15,18-20,24-25H,5-6,8-11,13-14H2,1-4H3/t18?,19-,20?,22-,23+/m1/s1 |
| Natural | nan |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 376.537 | 2 | 4 | 6 | 66.8 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Low Solubility | Binder | High | Non - Inhibitor | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Toxic | Non-Mutagen | Irritant | Irritant | Non-Irritant | Degradable |