NPs Basic Information
|
Name |
2-[Di(tert-butyl)silyloxymethyl]tetrahydrofurane
|
| Molecular Formula | C13H27O2Si | |
| IUPAC Name* |
NA
|
|
| SMILES |
CC(C)(C)[Si](C(C)(C)C)OCC1CCCO1
|
|
| InChI |
InChI=1S/C13H27O2Si/c1-12(2,3)16(13(4,5)6)15-10-11-8-7-9-14-11/h11H,7-10H2,1-6H3
|
|
| InChIKey |
SPHNSUSMEASBGB-UHFFFAOYSA-N
|
|
| Synonyms |
2-[Di(tert-butyl)silyloxymethyl]tetrahydrofurane; 2-[di(t-butyl)silyloxymethyl] tetrahydrofurane; Di(tert-butyl)silyl tetrahydro-2-furanylmethyl ether #
|
|
| CAS | NA | |
| PubChem CID | 6329411 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
NPs Physi-Chem Properties
| Molecular Weight: | 243.44 | ALogp: | 3.8 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 18.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.682 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.383 | MDCK Permeability: | 0.00001400 |
| Pgp-inhibitor: | 0.526 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.193 |
| 30% Bioavailability (F30%): | 0.002 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.581 | Plasma Protein Binding (PPB): | 94.22% |
| Volume Distribution (VD): | 1.287 | Fu: | 4.29% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.086 | CYP1A2-substrate: | 0.743 |
| CYP2C19-inhibitor: | 0.198 | CYP2C19-substrate: | 0.92 |
| CYP2C9-inhibitor: | 0.107 | CYP2C9-substrate: | 0.123 |
| CYP2D6-inhibitor: | 0.304 | CYP2D6-substrate: | 0.295 |
| CYP3A4-inhibitor: | 0.157 | CYP3A4-substrate: | 0.308 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 9.022 | Half-life (T1/2): | 0.772 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.162 |
| Drug-inuced Liver Injury (DILI): | 0.116 | AMES Toxicity: | 0.096 |
| Rat Oral Acute Toxicity: | 0.113 | Maximum Recommended Daily Dose: | 0.048 |
| Skin Sensitization: | 0.447 | Carcinogencity: | 0.933 |
| Eye Corrosion: | 0.995 | Eye Irritation: | 0.994 |
| Respiratory Toxicity: | 0.49 |
——————————————————————————————————————————
*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