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Myo-inositol hexaacetate
- Family: Plantae - Chenopodiaceae
- Kingdom: Plantae
- Class: Carbohydrate
| Canonical Smiles | CC(=O)OC1C(OC(=O)C)C(OC(=O)C)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C |
|---|---|
| InChI | InChI=1S/C18H24O12/c1-7(19)25-13-14(26-8(2)20)16(28-10(4)22)18(30-12(6)24)17(29-11(5)23)15(13)27-9(3)21/h13-18H,1-6H3 |
| InChIKey | SQUHHTBVTRBESD-UHFFFAOYSA-N |
| Formula | C18H24O12 |
| HBA | 12 |
| HBD | 0 |
| MW | 432.38 |
| Rotatable Bonds | 6 |
| TPSA | 157.8 |
| LogP | -0.41 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.67 |
| Exact Mass | 432.13 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Haloxylon scoparium | Chenopodiaceae | Plantae | 1665493 |
Showing of synonyms
Myo-inositol hexaacetate
1254-38-2
Myo-inositol, hexaacetate
1,2,3,4,5,6-Hexa-O-acetyl-myo-inositol
(2,3,4,5,6-pentaacetyloxycyclohexyl) acetate
Myo-Inositol, 1,2,3,4,5,6-hexaacetate
18779-57-2
Cyclohexane-1,2,3,4,5,6-hexayl hexaacetate
1-O,2-O,3-O,4-O,5-O,6-O-Hexaacetyl-muco-inositol
Myoinositol hexaacetate
(1R,2R,3S,4R,5s,6S)-cyclohexane-1,2,3,4,5,6-hexayl hexaacetate
1-Hoami
Mesoinositol hexaacetate
Neo-Inositol hexaacetate
2,3,4,5,6-Pentakis(acetyloxy)cyclohexyl acetate
Inositol, hexaacetate, myo-
Hexakis-O-acetyl-myo-inositol
Inositol hexaacetate
1,2,3,4,5,6-Hexaacetylinositol
Myo-Inositol,hexaacetate
20097-40-9
SCHEMBL1266094
SCHEMBL7151553
SCHEMBL7151917
SCHEMBL7152812
SCHEMBL7154470
SCHEMBL8329413
SCHEMBL8358880
SCHEMBL21510391
DTXSID40925122
SQUHHTBVTRBESD-UHFFFAOYSA-N
NSC21068
NSC-21068
NSC232032
NSC828883
AKOS030241399
HY-W331816
MH07212
NSC-232032
NSC-828883
AS-85463
CS-0443276
G78146
2,3,4,5,6-Pentakis(acetyloxy)cyclohexyl acetate #
No compound-protein relationship available.
SMILES: C1CCCCC1
Level: 0
Mol. Weight: 432.38 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.99
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -4.46
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -4.1
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.13
- Plasma Protein Binding
- -15.8
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 10.74
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.68
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.27
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 7.2
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -5.97
- Rat (Acute)
- 1.73
- Rat (Chronic Oral)
- 2.22
- Fathead Minnow
- 4.18
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 369.78
- Hydration Free Energy
- -6.42
- Log(D) at pH=7.4
- 0.21
- Log(P)
- 1.0
- Log S
- -2.78
- Log(Vapor Pressure)
- -6.41
- Melting Point
- 102.36
- pKa Acid
- 6.44
- pKa Basic
- -2.14
No predicted protein targets found for this compound.