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Sequoyitol
- Family: Plantae - Sapotaceae
- Kingdom: Plantae
- Class: Cyclohexanol
| Canonical Smiles | COC1[C@H](O)[C@@H](O)C([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4+,5+,6-,7? |
| InChIKey | DSCFFEYYQKSRSV-MVWKSXLKSA-N |
| Formula | C7H14O6 |
| HBA | 6 |
| HBD | 5 |
| MW | 194.18 |
| Rotatable Bonds | 1 |
| TPSA | 110.38 |
| LogP | -3.18 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 194.08 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Synsepalum zenkeri | Sapotaceae | Plantae | 233754 |
Showing of synonyms
Sequoyitol
5-O-Methyl-myo-inositol
523-92-2
1D-5-O-Methyl-myo-inositol
Myo-Inositol, 5-O-methyl-
(1S,2R,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol
EINECS 208-352-9
CHEBI:15975
(1R,2S,3r,4R,5S,6r)-6-methoxycyclohexane-1,2,3,4,5-pentol
DTXSID301035423
DTXCID501519798
208-352-9
O-Methyl-scyllo-inositol
1-O-Methyl-scyllo-inositol
(1R,2S,4R,5S)-6-methoxycyclohexane-1,2,3,4,5-pentol
(1R,2S,4R,5S)-6-Methoxycyclohexane-1,2,3,4,5-pentaol
2-O-Methyl-myo-inositol
Myo-5-O-Methyl-inositol
Sequoyit
Bmse000740
CHEMBL460057
SCHEMBL1059036
SCHEMBL1888646
SCHEMBL7155914
CHEBI:179104
DSCFFEYYQKSRSV-MVWKSXLKSA-N
DTXSID801313753
(+)-3-O-methyl-d-chiro-inositol
HY-N2421
S9343
AKOS006272498
CCG-266528
MM10128
AC-32615
MS-23046
CS-0022628
NS00121132
C03365
C05163
E80607
Q27098326
6A797581-AC95-4A84-9F74-C05E5465011A
7600-53-5
CPRiL:
91585
SMILES: C1CCCCC1
Level: 0
Mol. Weight: 194.18 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.08
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.330
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.34
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.430
- Plasma Protein Binding
- 39.53
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-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
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 1.920
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.370
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 2.630
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.410
- Micronucleos
- Safe
- 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
- -1.950
- Rat (Acute)
- 1.150
- Rat (Chronic Oral)
- 3.290
- Fathead Minnow
- 0.800
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 375.650
- Hydration Free Energy
- -23.930
- Log(D) at pH=7.4
- -2.450
- Log(P)
- -2.82
- Log S
- -0.44
- Log(Vapor Pressure)
- -12.94
- Melting Point
- 168.98
- pKa Acid
- 8.27
- pKa Basic
- 5.23
No predicted protein targets found for this compound.