NPs Basic Information
|
Name |
beta-l-Rhamnofuranoside, methyl-5-O-acetyl-
|
| Molecular Formula | C9H16O6 | |
| IUPAC Name* |
1-(3,4-dihydroxy-5-methoxyoxolan-2-yl)ethyl acetate
|
|
| SMILES |
CC(C1C(C(C(O1)OC)O)O)OC(=O)C
|
|
| InChI |
InChI=1S/C9H16O6/c1-4(14-5(2)10)8-6(11)7(12)9(13-3)15-8/h4,6-9,11-12H,1-3H3
|
|
| InChIKey |
QMRSRQCAZXITRV-UHFFFAOYSA-N
|
|
| Synonyms |
.beta.-l-Rhamnofuranoside, methyl-5-O-acetyl-; Methyl 5-O-acetyl-6-deoxyhexofuranoside #
|
|
| CAS | NA | |
| PubChem CID | 537794 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
NPs Physi-Chem Properties
| Molecular Weight: | 220.22 | ALogp: | -1.0 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.625 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.2 | MDCK Permeability: | 0.00018706 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.084 |
| Human Intestinal Absorption (HIA): | 0.896 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.868 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.295 | Plasma Protein Binding (PPB): | 12.74% |
| Volume Distribution (VD): | 0.544 | Fu: | 82.70% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.012 | CYP1A2-substrate: | 0.099 |
| CYP2C19-inhibitor: | 0.011 | CYP2C19-substrate: | 0.615 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.08 |
| CYP2D6-inhibitor: | 0.019 | CYP2D6-substrate: | 0.193 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.116 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 2.205 | Half-life (T1/2): | 0.566 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.215 |
| Drug-inuced Liver Injury (DILI): | 0.817 | AMES Toxicity: | 0.199 |
| Rat Oral Acute Toxicity: | 0.063 | Maximum Recommended Daily Dose: | 0.012 |
| Skin Sensitization: | 0.056 | Carcinogencity: | 0.33 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.025 |
| Respiratory Toxicity: | 0.024 |
——————————————————————————————————————————
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
Showing 1 to 10 of 10 entries